Mrv0541 05061310232D          

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M  END
> <DATABASE_ID>
CHEM031683

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCC(=O)OCCCC1C(CCC2C3(C)CCC(C(C)CCC=C(C)C)C3(C)CCC12C)=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C38H66O2/c1-10-11-12-13-14-20-35(39)40-27-16-19-33-31(29(4)5)21-22-34-36(33,7)25-26-37(8)32(23-24-38(34,37)9)30(6)18-15-17-28(2)3/h17,30,32-34H,10-16,18-27H2,1-9H3

> <INCHI_KEY>
AFZHQMQGUKDWSJ-UHFFFAOYSA-N

> <FORMULA>
C38H66O2

> <MOLECULAR_WEIGHT>
554.9294

> <EXACT_MASS>
554.506281356

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
72.63186111304135

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[3a,5a,9b-trimethyl-3-(6-methylhept-5-en-2-yl)-7-(propan-2-ylidene)-dodecahydro-1H-cyclopenta[a]naphthalen-6-yl]propyl octanoate

> <ALOGPS_LOGP>
9.86

> <JCHEM_LOGP>
11.473557001333335

> <ALOGPS_LOGS>
-7.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.032728546559534

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
173.66940000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.75e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[3a,5a,9b-trimethyl-3-(6-methylhept-5-en-2-yl)-7-(propan-2-ylidene)-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propyl octanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Helianyl octanoate

> <CAS>
290305-83-8

$$$$