Mrv0541 02241200522D          

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M  END
> <DATABASE_ID>
BMDB0010371

> <DATABASE_NAME>
bmdb

> <SMILES>
CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC(=O)O[C@H]1CC[C@]2(C)C3CC[C@]4(C)C(CCC4C3CC=C2C1)[C@H](C)CCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C47H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-45(48)49-40-32-34-46(5)39(36-40)28-29-41-43-31-30-42(38(4)26-24-25-37(2)3)47(43,6)35-33-44(41)46/h8-9,11-12,14-15,17-18,28,37-38,40-44H,7,10,13,16,19-27,29-36H2,1-6H3/b9-8-,12-11-,15-14-,18-17-/t38-,40+,41?,42?,43?,44?,46+,47-/m1/s1

> <INCHI_KEY>
HZUAPDDXDDVFOX-FETKFLJASA-N

> <FORMULA>
C47H76O2

> <MOLECULAR_WEIGHT>
673.1051

> <EXACT_MASS>
672.584531676

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
86.37063002079567

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,5S,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate

> <ALOGPS_LOGP>
10.25

> <JCHEM_LOGP>
14.364530966333334

> <ALOGPS_LOGS>
-8.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.042198548734225

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
217.0783

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.51e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,5S,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0010371

> <GENERIC_NAME>
CE(20:4(8Z,11Z,14Z,17Z))

$$$$