Mrv0541 02241211242D          

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M  END
> <DATABASE_ID>
CHEM030098

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCCCC(O)C1CCC(O1)C1CCC(O1)C(O)CCCCCCC(O)CCCC1=CC(C)OC1=O

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

> <INCHI_KEY>
WWLPFTIHLMRECR-UHFFFAOYSA-N

> <FORMULA>
C37H66O7

> <MOLECULAR_WEIGHT>
622.9157

> <EXACT_MASS>
622.480854466

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
78.83632293025025

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(4,11-dihydroxy-11-{5-[5-(1-hydroxytridecyl)oxolan-2-yl]oxolan-2-yl}undecyl)-5-methyl-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
6.90

> <JCHEM_LOGP>
8.682191933333334

> <ALOGPS_LOGS>
-6.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.432265089232693

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.873469088840213

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2442604996733237

> <JCHEM_POLAR_SURFACE_AREA>
105.45000000000002

> <JCHEM_REFRACTIVITY>
176.3966

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.74e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(4,11-dihydroxy-11-{5-[5-(1-hydroxytridecyl)oxolan-2-yl]oxolan-2-yl}undecyl)-5-methyl-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
4-Deoxy-6-hydroxysquamotacin

$$$$