Mrv0541 02241208172D          

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   -2.0439   -2.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0439   -0.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6148   -2.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -2.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -1.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6148   -0.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8115   -0.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8115    0.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5242   -1.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2353   -0.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2353    0.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9451    1.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2353    1.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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  4  7  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM029178

> <DATABASE_NAME>
chemdb

> <SMILES>
CC12CCC(C)(CC1C1=CC(=O)C3C4(C)CCC(O)C(C)(CO)C4CCC3(C)C1(C)CC2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O5/c1-25-11-12-26(2,24(34)35)16-19(25)18-15-20(32)23-27(3)9-8-22(33)28(4,17-31)21(27)7-10-30(23,6)29(18,5)14-13-25/h15,19,21-23,31,33H,7-14,16-17H2,1-6H3,(H,34,35)

> <INCHI_KEY>
GSEPOEIKWTXTHS-UHFFFAOYSA-N

> <FORMULA>
C30H46O5

> <MOLECULAR_WEIGHT>
486.6832

> <EXACT_MASS>
486.334524582

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
56.292910205440684

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-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>
4.52

> <JCHEM_LOGP>
4.750556879666668

> <ALOGPS_LOGS>
-5.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.48593057276124

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.444329599256013

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7854502911899646

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
136.04319999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.58e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,7,8,8a,10,11,12,12b,14b-dodecahydro-1H-picene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
24-Hydroxyglycyrrhetic acid

> <CAS>
20528-69-2

> <SYNONYMS>
24-Hydroxyliquiritic acid

$$$$