Mrv0541 02241211552D          

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M  END
> <DATABASE_ID>
CHEM029803

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)C(O)(CO)CCC(C)(O)C1CCC2(C)C3CCC4C5(CC35CCC12C)C(O)CC(O)C4(C)C(=O)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C37H62O12/c1-19(2)36(47,18-39)14-12-33(5,46)21-9-10-31(3)22-7-8-23-34(6,30(45)49-29-28(44)27(43)26(42)20(16-38)48-29)24(40)15-25(41)37(23)17-35(22,37)13-11-32(21,31)4/h19-29,38-44,46-47H,7-18H2,1-6H3

> <INCHI_KEY>
SDQDTRRWJPGVGF-UHFFFAOYSA-N

> <FORMULA>
C37H62O12

> <MOLECULAR_WEIGHT>
698.881

> <EXACT_MASS>
698.424127448

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
77.17880104399782

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 4,6-dihydroxy-7,12,16-trimethyl-15-[2,5,6-trihydroxy-5-(propan-2-yl)hexan-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylate

> <ALOGPS_LOGP>
1.24

> <JCHEM_LOGP>
0.18295597300000044

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.061281720094417

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.178556768659309

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9785932336389367

> <JCHEM_POLAR_SURFACE_AREA>
217.59999999999997

> <JCHEM_REFRACTIVITY>
176.26000000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 4,6-dihydroxy-7,12,16-trimethyl-15-(2,5,6-trihydroxy-5-isopropylhexan-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Cyclopassifloside IV

> <CAS>
292167-41-0

$$$$