Mrv0541 02241200522D          

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M  END
> <DATABASE_ID>
BMDB0010373

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H]1CC[C@@]2(C)C(=CCC3C4CCC([C@H](C)CCCC(C)C)[C@@]4(C)CCC23)C1

> <INCHI_IDENTIFIER>
InChI=1S/C47H78O2/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/h14-15,17-18,20-21,28,37-38,40-44H,7-13,16,19,22-27,29-36H2,1-6H3/b15-14-,18-17-,21-20-/t38-,40+,41?,42?,43?,44?,46+,47-/m1/s1

> <INCHI_KEY>
XQWTZYBOKFFMKJ-HXQMAXTDSA-N

> <FORMULA>
C47H78O2

> <MOLECULAR_WEIGHT>
675.121

> <EXACT_MASS>
674.60018174

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
88.44422917195294

> <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 (5Z,8Z,11Z)-icosa-5,8,11-trienoate

> <ALOGPS_LOGP>
10.56

> <JCHEM_LOGP>
14.726452623

> <ALOGPS_LOGS>
-8.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0423161829669185

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
215.9617

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.63e-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 (5Z,8Z,11Z)-icosa-5,8,11-trienoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0010373

> <GENERIC_NAME>
CE(20:3(5Z,8Z,11Z))

$$$$