Mrv0541 05061304562D          

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M  END
> <DATABASE_ID>
CHEM023579

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCC\C=C/CCC(O)C1CCC(O1)C(O)CCCCCCCCCCC(O)CC1=CC(C)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H66O6/c1-3-4-5-6-7-8-9-10-11-15-18-21-24-33(39)35-26-27-36(43-35)34(40)25-22-19-16-13-12-14-17-20-23-32(38)29-31-28-30(2)42-37(31)41/h15,18,28,30,32-36,38-40H,3-14,16-17,19-27,29H2,1-2H3/b18-15-

> <INCHI_KEY>
OZWNHDYKRQUFSF-SDXDJHTJSA-N

> <FORMULA>
C37H66O6

> <MOLECULAR_WEIGHT>
606.9163

> <EXACT_MASS>
606.485939844

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
76.38848972473103

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(2,13-dihydroxy-13-{5-[(4Z)-1-hydroxypentadec-4-en-1-yl]oxolan-2-yl}tridecyl)-5-methyl-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
8.35

> <JCHEM_LOGP>
9.62018883833333

> <ALOGPS_LOGS>
-6.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.376091731122344

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.846994813768447

> <JCHEM_PKA_STRONGEST_BASIC>
-2.722022871174217

> <JCHEM_POLAR_SURFACE_AREA>
96.22

> <JCHEM_REFRACTIVITY>
177.9923

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.74e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2,13-dihydroxy-13-{5-[(4Z)-1-hydroxypentadec-4-en-1-yl]oxolan-2-yl}tridecyl)-5-methyl-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Asiminenin A

> <CAS>
168075-11-4

> <SYNONYMS>
Asiminenin B

$$$$