Mrv0541 02241210222D          

 56 61  0  0  0  0            999 V2000
    2.4075    2.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1944    1.7715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7773    1.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5642    0.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7668    0.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5248   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3085   -1.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7938   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3085   -0.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5248   -0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8098   -0.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8098    0.5892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0949   -0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0949   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8098   -1.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5248   -2.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0949   -3.9481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4771   -2.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4771   -1.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7621   -1.4732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8098   -2.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0949   -3.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6186   -2.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6186   -1.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6186   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0270    2.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8245    3.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0376    3.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3336   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0471   -1.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0471   -2.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7621   -3.1231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8629   -3.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3336   -3.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8028   -3.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3603    0.1781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9446    0.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7301    1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341    1.7715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7407    0.5479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3237    1.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1211    0.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3342    0.1204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6936    2.5113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1105    1.9269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3145    2.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0999    2.9375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1908   -3.1231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9057   -2.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6192   -3.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3342   -2.7106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6192   -1.4732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9057   -1.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1908   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1908   -0.6482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9373   -2.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 27  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 36  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 56  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 18 48  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
 19 54  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 34  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 34  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 40  1  0  0  0  0
 38 39  1  0  0  0  0
 38 46  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 45  1  0  0  0  0
 42 43  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 53  1  0  0  0  0
 50 51  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM034580

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3C(O)CC21C

> <INCHI_IDENTIFIER>
InChI=1S/C42H72O14/c1-20(2)10-9-13-42(8,56-37-34(52)32(50)30(48)25(19-44)54-37)21-11-15-40(6)28(21)22(45)16-26-39(5)14-12-27(38(3,4)35(39)23(46)17-41(26,40)7)55-36-33(51)31(49)29(47)24(18-43)53-36/h10,21-37,43-52H,9,11-19H2,1-8H3

> <INCHI_KEY>
AVTXSAWPGCSYFO-UHFFFAOYSA-N

> <FORMULA>
C42H72O14

> <MOLECULAR_WEIGHT>
801.0127

> <EXACT_MASS>
800.492207012

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
88.67759741477433

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.05

> <JCHEM_LOGP>
0.681501716666665

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.430463043437832

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.909325779142831

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835440418337

> <JCHEM_POLAR_SURFACE_AREA>
239.21999999999994

> <JCHEM_REFRACTIVITY>
203.6550000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.30e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
Ginsenoside Ia

> <CAS>
177745-52-7

$$$$