Mrv0541 05061306122D          

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M  END
> <DATABASE_ID>
CHEM026709

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCCCC(O)C1CCC(O1)C1CCC(CCCCCCCCCC(O)CC2=CC(C)OC2=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C37H66O6/c1-3-4-5-6-7-8-9-13-16-19-22-33(39)34-25-26-36(43-34)35-24-23-32(42-35)21-18-15-12-10-11-14-17-20-31(38)28-30-27-29(2)41-37(30)40/h27,29,31-36,38-39H,3-26,28H2,1-2H3

> <INCHI_KEY>
KEMYLKFITCBCHA-UHFFFAOYSA-N

> <FORMULA>
C37H66O6

> <MOLECULAR_WEIGHT>
606.9163

> <EXACT_MASS>
606.485939844

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
77.83007202273572

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
8.37

> <JCHEM_LOGP>
9.757095540333333

> <ALOGPS_LOGS>
-6.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.903211827006263

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.109964202347783

> <JCHEM_PKA_STRONGEST_BASIC>
-2.722022871174217

> <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001

> <JCHEM_REFRACTIVITY>
175.03509999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.36e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
Rollidecin D

> <CAS>
200703-17-9

$$$$