Mrv0541 02241208272D          

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M  END
> <DATABASE_ID>
CHEM027148

> <DATABASE_NAME>
chemdb

> <SMILES>
C\C=C(\C)C(=O)OC1C(O)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC(O)C12CO

> <INCHI_IDENTIFIER>
InChI=1S/C35H56O7/c1-9-20(2)29(41)42-28-27(40)30(3,4)16-22-21-10-11-24-31(5)14-13-25(38)32(6,18-36)23(31)12-15-33(24,7)34(21,8)17-26(39)35(22,28)19-37/h9-10,22-28,36-40H,11-19H2,1-8H3/b20-9-

> <INCHI_KEY>
BKBHDJLHSWOMFP-UKWGHVSLSA-N

> <FORMULA>
C35H56O7

> <MOLECULAR_WEIGHT>
588.8149

> <EXACT_MASS>
588.402604146

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
68.0653760983438

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5,10-trihydroxy-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-4-yl (2Z)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
4.45

> <JCHEM_LOGP>
3.6739174746666667

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.214222456136767

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.57358960943041

> <JCHEM_PKA_STRONGEST_BASIC>
-2.78544259344066

> <JCHEM_POLAR_SURFACE_AREA>
127.45000000000002

> <JCHEM_REFRACTIVITY>
163.525

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.76e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5,10-trihydroxy-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-4-yl (2Z)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
22-Angeloyltheasapogenol A

> <CAS>
200492-44-0

$$$$