Mrv0541 02241211132D          

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M  END
> <DATABASE_ID>
CHEM031737

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C37H62O11/c1-19(2)36(46,18-39)12-9-20(3)21-10-11-33(5)23-7-8-24-34(6,31(45)48-30-29(44)28(43)27(42)22(16-38)47-30)25(40)15-26(41)37(24)17-35(23,37)14-13-32(21,33)4/h19-30,38-44,46H,7-18H2,1-6H3

> <INCHI_KEY>
ZNQCKSPNGMMRRF-UHFFFAOYSA-N

> <FORMULA>
C37H62O11

> <MOLECULAR_WEIGHT>
682.8816

> <EXACT_MASS>
682.429212826

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
77.1795537519785

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.90

> <JCHEM_LOGP>
1.4981631980000003

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.061968613097822

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.178663718459338

> <JCHEM_PKA_STRONGEST_BASIC>
-2.978593233599673

> <JCHEM_POLAR_SURFACE_AREA>
197.36999999999998

> <JCHEM_REFRACTIVITY>
174.57790000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.49e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
Cyclopassifloside II

> <CAS>
292167-39-6

$$$$