Mrv0541 02241219002D          

 67 74  0  0  0  0            999 V2000
   -4.1131   -0.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6437    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1730   -0.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8912   -0.7891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152    2.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152    3.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002    3.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7852    3.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    3.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    4.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7852    4.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9287    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9287    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9287    2.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    5.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    4.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3582    4.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3582    3.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    3.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    2.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7852    2.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7852    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6437    2.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3574    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0723    2.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3574    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0723    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3582    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3582    2.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    3.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866    2.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866   -2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866   -3.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002    3.9184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002    3.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    2.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9301    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6438   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9301   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9301   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6438   -2.2686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9301    3.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152   -2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152   -3.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9301   -3.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6438   -3.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3588   -3.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0723   -3.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152   -4.7434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9301   -4.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6438   -4.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3588   -4.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0723   -4.7434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6438   -5.5684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0878    1.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 15  1  0  0  0  0
  2 30  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 25  1  0  0  0  0
  5 67  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 33  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 46  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 48  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 51  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 55  1  0  0  0  0
 43 44  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 54  1  0  0  0  0
 48 49  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 62  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 64  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 66  1  0  0  0  0
 64 65  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM030317

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC34C)C2C1C)C(=O)OC1OC(COC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C48H78O19/c1-20-10-13-48(15-14-46(6)23(29(48)21(20)2)8-9-28-44(4)16-24(51)39(60)45(5,19-50)27(44)11-12-47(28,46)7)43(61)67-42-36(58)33(55)31(53)26(65-42)18-62-40-37(59)34(56)38(25(17-49)64-40)66-41-35(57)32(54)30(52)22(3)63-41/h8,20-22,24-42,49-60H,9-19H2,1-7H3

> <INCHI_KEY>
WYQVAPGDARQUBT-UHFFFAOYSA-N

> <FORMULA>
C48H78O19

> <MOLECULAR_WEIGHT>
959.1215

> <EXACT_MASS>
958.513730314

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
102.24208165126926

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl 10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

> <ALOGPS_LOGP>
0.73

> <JCHEM_LOGP>
-0.5366987719999975

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.201051911554664

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.754330014941177

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121826089009508

> <JCHEM_POLAR_SURFACE_AREA>
315.21

> <JCHEM_REFRACTIVITY>
232.54830000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.98e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl 10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1H-picene-4a-carboxylate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Asiaticoside

> <CAS>
16830-15-2

$$$$