Mrv0541 02241208472D          

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M  END
> <DATABASE_ID>
CHEM025279

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCC(O)C1CCC(O1)C1CCC(O1)C(O)CCCCC(O)CCCCCCCC1=CC(C)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H66O7/c1-3-4-5-6-7-8-12-15-21-31(39)33-23-25-35(43-33)36-26-24-34(44-36)32(40)22-17-16-20-30(38)19-14-11-9-10-13-18-29-27-28(2)42-37(29)41/h27-28,30-36,38-40H,3-26H2,1-2H3

> <INCHI_KEY>
ZKPIIYAYSXXUDC-UHFFFAOYSA-N

> <FORMULA>
C37H66O7

> <MOLECULAR_WEIGHT>
622.9157

> <EXACT_MASS>
622.480854466

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
77.5934064146788

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(8,13-dihydroxy-13-{5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl}tridecyl)-5-methyl-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
6.83

> <JCHEM_LOGP>
8.682191933333334

> <ALOGPS_LOGS>
-6.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.432265247509324

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.87346860915439

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2737971073251866

> <JCHEM_POLAR_SURFACE_AREA>
105.45000000000002

> <JCHEM_REFRACTIVITY>
176.39660000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.29e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(8,13-dihydroxy-13-{5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl}tridecyl)-5-methyl-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Bullatin

> <CAS>
158515-36-7

> <SYNONYMS>
Asimin; Trilobin

$$$$