Mrv0541 01101308212D          

 36 40  0  0  0  0            999 V2000
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   -3.8761    0.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8761   -0.4852    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1616   -0.8977    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4471   -0.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4471    0.3398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7327    0.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7327   -0.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0182   -0.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0182    0.3398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0182    1.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7327    1.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3037    0.7523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3037    1.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4107    1.9899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4107    0.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1252    0.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1252    1.5774    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1252    3.2274    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4107    2.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8397    1.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8397    2.8149    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5905   -0.8977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1616   -1.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8761   -1.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4471    1.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0182    1.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3037   -0.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8397    1.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1252    4.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4107    3.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4471   -2.1352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4107    1.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5542    3.2274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8397    4.4649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4107    4.4649    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 12  7  1  0  0  0  0
  7 10  1  0  0  0  0
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  3 23  1  1  0  0  0
  4 24  1  1  0  0  0
  4 25  1  6  0  0  0
  6 26  1  1  0  0  0
 10 27  1  1  0  0  0
 13 28  1  6  0  0  0
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 19 30  1  6  0  0  0
 19 31  1  1  0  0  0
 24 32  1  0  0  0  0
 15 33  1  1  0  0  0
 22 34  1  6  0  0  0
 30 35  1  0  0  0  0
 30 36  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM030300

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]12C[C@@](C)([C@H](O)C[C@]1(C)CC[C@]1(C)C2=CCC2[C@@]3(C)CC[C@H](O)[C@](C)(CO)C3CC[C@@]12C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O5/c1-25-13-14-29(5)18(19(25)15-27(3,24(34)35)23(33)16-25)7-8-21-26(2)11-10-22(32)28(4,17-31)20(26)9-12-30(21,29)6/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/t19-,20?,21?,22-,23+,25-,26-,27-,28+,29+,30+/m0/s1

> <INCHI_KEY>
ZXWLSOQCDSAYHO-DKLPYYDQSA-N

> <FORMULA>
C30H48O5

> <MOLECULAR_WEIGHT>
488.6991

> <EXACT_MASS>
488.350174646

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
56.53807169180516

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4aS,6aS,6bR,9S,10S,12aR,14bR)-3,10-dihydroxy-9-(hydroxymethyl)-2,4a,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-2-carboxylic acid

> <ALOGPS_LOGP>
4.80

> <JCHEM_LOGP>
4.083251209666667

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.281859515763419

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.4785555772688515

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7854425934406057

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
136.9147

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4aS,6aS,6bR,9S,10S,12aR,14bR)-3,10-dihydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Glyyunnansapogenin B

> <CAS>
20528-70-5

$$$$