Mrv1572004251602372D          

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M  END
> <DATABASE_ID>
CHEM021167

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@]1(O)CC[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])C(=O)C=C2[C@]4([H])C[C@](C)(CC[C@]4(C)CC[C@@]32C)C(=O)OCCCCCCCCCCCCCCCCCC)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C48H82O4/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-33-52-42(51)45(5)30-29-44(4)31-32-47(7)36(37(44)35-45)34-38(49)41-46(6)27-26-40(50)43(2,3)39(46)25-28-48(41,47)8/h34,37,39-41,50H,9-33,35H2,1-8H3/t37-,39-,40-,41+,44+,45-,46-,47+,48+/m0/s1

> <INCHI_KEY>
WNIFXKPDILJURQ-JKPOUOEOSA-N

> <FORMULA>
C48H82O4

> <MOLECULAR_WEIGHT>
723.18

> <EXACT_MASS>
722.62131112

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
134

> <JCHEM_AVERAGE_POLARIZABILITY>
93.85016507333275

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
octadecyl (2S,4aS,6aS,6bR,8aR,10S,12aS,12bR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylate

> <ALOGPS_LOGP>
10.24

> <JCHEM_LOGP>
13.725082416999998

> <ALOGPS_LOGS>
-7.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.723587436616768

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.48941909028516

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351044182691544

> <JCHEM_POLAR_SURFACE_AREA>
63.599999999999994

> <JCHEM_REFRACTIVITY>
217.3252

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.91e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
octadecyl (2S,4aS,6aS,6bR,8aR,10S,12aS,12bR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,7,8,8a,10,11,12,12b,14b-dodecahydro-1H-picene-2-carboxylate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Stearyl glycyrrhetinate

$$$$