Mrv0541 02241210492D          

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M  END
> <DATABASE_ID>
CHEM030035

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)C(O)(CO)CCC(C)(O)C1C(O)CC2(C)C3CCC4C5(CC35CCC12C)C(O)CC(O)C4(C)C(=O)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C37H62O13/c1-18(2)36(48,17-39)12-10-33(5,47)28-19(40)14-32(4)21-7-8-22-34(6,30(46)50-29-27(45)26(44)25(43)20(15-38)49-29)23(41)13-24(42)37(22)16-35(21,37)11-9-31(28,32)3/h18-29,38-45,47-48H,7-17H2,1-6H3

> <INCHI_KEY>
MOYBUGGNPKXCHY-UHFFFAOYSA-N

> <FORMULA>
C37H62O13

> <MOLECULAR_WEIGHT>
714.8804

> <EXACT_MASS>
714.41904207

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
77.86255159820062

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 4,6,14-trihydroxy-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>
0.43

> <JCHEM_LOGP>
-1.1622058269999997

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.061281423007511

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.178556722361039

> <JCHEM_PKA_STRONGEST_BASIC>
-2.978593239566216

> <JCHEM_POLAR_SURFACE_AREA>
237.82999999999996

> <JCHEM_REFRACTIVITY>
177.83070000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 4,6,14-trihydroxy-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 VII

> <CAS>
301540-80-7

$$$$