Mrv1572004261602422D          

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M  END
> <DATABASE_ID>
CHEM032035

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@]1(C)CC[C@]2(CC[C@@]3(C)C(=CC(=O)C4([H])[C@]5(C)CCC(=O)C(C)(C)C5([H])CC[C@]34C)C2([H])C1(C)O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H44O5/c1-17-8-13-30(24(33)34)15-14-27(5)18(22(30)29(17,7)35)16-19(31)23-26(4)11-10-21(32)25(2,3)20(26)9-12-28(23,27)6/h16-17,20,22-23,35H,8-15H2,1-7H3,(H,33,34)/t17-,20?,22?,23?,26+,27-,28-,29?,30+/m0/s1

> <INCHI_KEY>
HXCBGVHGWXQGBN-GUFJJZEVSA-N

> <FORMULA>
C30H44O5

> <MOLECULAR_WEIGHT>
484.677

> <EXACT_MASS>
484.318874517

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
54.733500333210635

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4aR,6aR,6bS,12aR)-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

> <ALOGPS_LOGP>
4.88

> <JCHEM_LOGP>
5.344574223333335

> <ALOGPS_LOGS>
-5.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.484798831206753

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.488586158969774

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0365963509432836

> <JCHEM_POLAR_SURFACE_AREA>
91.67

> <JCHEM_REFRACTIVITY>
135.12479999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.13e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4aR,6aR,6bS,12aR)-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-2,3,4,5,6,7,8,8a,11,12,12b,14b-dodecahydropicene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid

$$$$