Mrv0541 02241207512D          

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M  END
> <DATABASE_ID>
CHEM028359

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCC(O)C1CCC(COCCCCCCCCCCCCCCCCC2=CC(C)OC2=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C37H68O5/c1-3-4-5-6-7-17-20-23-26-35(38)36-28-27-34(42-36)31-40-29-24-21-18-15-13-11-9-8-10-12-14-16-19-22-25-33-30-32(2)41-37(33)39/h30,32,34-36,38H,3-29,31H2,1-2H3

> <INCHI_KEY>
VVRFLFPCWOLOIF-UHFFFAOYSA-N

> <FORMULA>
C37H68O5

> <MOLECULAR_WEIGHT>
592.9328

> <EXACT_MASS>
592.506675286

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
77.89804882857476

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(16-{[5-(1-hydroxyundecyl)oxolan-2-yl]methoxy}hexadecyl)-5-methyl-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
9.44

> <JCHEM_LOGP>
11.507619790666666

> <ALOGPS_LOGS>
-7.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.165148406927088

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.150320541583362

> <JCHEM_PKA_STRONGEST_BASIC>
-3.148655826303102

> <JCHEM_POLAR_SURFACE_AREA>
64.99

> <JCHEM_REFRACTIVITY>
175.68619999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.95e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(16-{[5-(1-hydroxyundecyl)oxolan-2-yl]methoxy}hexadecyl)-5-methyl-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Reticulatain 2

> <CAS>
166022-36-2

> <SYNONYMS>
Uvariamicin III

$$$$