Mrv0541 05061309352D          

 45 49  0  0  0  0            999 V2000
   -3.5943    0.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5943   -0.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8800   -0.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1673   -0.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1673    0.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8800    0.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4530   -0.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7404   -0.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7404    0.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4530    0.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0288    0.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0288    1.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7404    2.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4530    1.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7513    0.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2316    1.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7513    2.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3089   -0.6648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2671   -1.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4922   -1.3936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4530   -1.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1673    1.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7404    3.0419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0578    0.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0072    2.8423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4554    3.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8143    3.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0700    3.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8772    3.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1329    4.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3886    5.5369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3485    5.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9172    4.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7404   -1.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7404   -2.7294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0288   -3.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6894   -2.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6894   -1.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0288   -1.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0288   -3.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7404   -4.3807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049   -3.1423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049   -1.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0288   -0.6654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7404    1.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 45  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 25  1  0  0  0  0
 21 34  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 34 35  1  0  0  0  0
 34 39  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 40  1  0  0  0  0
 37 38  1  0  0  0  0
 37 42  1  0  0  0  0
 38 39  1  0  0  0  0
 38 43  1  0  0  0  0
 39 44  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM030746

> <DATABASE_NAME>
chemdb

> <SMILES>
C\C(=C/CCC(C)(C)O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C36H62O9/c1-19(10-9-13-32(2,3)43)20-11-15-35(7)26(20)21(38)16-24-34(6)14-12-25(39)33(4,5)30(34)22(17-36(24,35)8)44-31-29(42)28(41)27(40)23(18-37)45-31/h10,20-31,37-43H,9,11-18H2,1-8H3/b19-10+

> <INCHI_KEY>
SLPPUMWTJMNBCW-VXLYETTFSA-N

> <FORMULA>
C36H62O9

> <MOLECULAR_WEIGHT>
638.8721

> <EXACT_MASS>
638.439383582

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
72.94028549395357

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({5,16-dihydroxy-14-[(2E)-6-hydroxy-6-methylhept-2-en-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
2.2964299023333306

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.188126658752768

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.209174729361148

> <JCHEM_PKA_STRONGEST_BASIC>
-0.37628411514427984

> <JCHEM_POLAR_SURFACE_AREA>
160.07

> <JCHEM_REFRACTIVITY>
171.39570000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({5,16-dihydroxy-14-[(2E)-6-hydroxy-6-methylhept-2-en-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Sanchinoside B1

> <CAS>
97744-96-2

$$$$