Mrv0541 01291302262D          

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M  END
> <DATABASE_ID>
CHEM032145

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@]12CCC3[C@@]4(C)CC[C@H](O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C[C@H](O)[C@@]1(CO)CCC(=C)[C@@H](C)C21

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O3/c1-18-10-15-30(17-31)24(33)16-29(7)20(25(30)19(18)2)8-9-22-27(5)13-12-23(32)26(3,4)21(27)11-14-28(22,29)6/h19-25,31-33H,1,8-17H2,2-7H3/t19-,20-,21?,22?,23+,24+,25?,27+,28-,29-,30+/m1/s1

> <INCHI_KEY>
JLWXUZXYUMVXPU-GFNMRPMFSA-N

> <FORMULA>
C30H50O3

> <MOLECULAR_WEIGHT>
458.7162

> <EXACT_MASS>
458.375995466

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
56.00075101961171

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6aR,6bR,8S,8aS,12S,12bR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,12,14b-hexamethyl-11-methylidene-docosahydropicene-3,8-diol

> <ALOGPS_LOGP>
4.58

> <JCHEM_LOGP>
4.936464257333335

> <ALOGPS_LOGS>
-5.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.255685353882342

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.463340920868248

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351218351362689

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
134.1985

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6aR,6bR,8S,8aS,12S,12bR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,12,14b-hexamethyl-11-methylidene-hexadecahydropicene-3,8-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Heliantriol B1

> <CAS>
74715-48-3

$$$$