Mrv0541 02241210162D          

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M  END
> <DATABASE_ID>
CHEM034574

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC34C)C2C1

> <INCHI_IDENTIFIER>
InChI=1S/C35H58O7/c1-30(2)16-21-20-8-9-24-32(4)12-11-26(42-29-28(40)27(39)22(37)18-41-29)33(5,19-36)23(32)10-13-35(24,7)34(20,6)15-14-31(21,3)25(38)17-30/h8,21-29,36-40H,9-19H2,1-7H3

> <INCHI_KEY>
SYUYZPNEOBRDLE-UHFFFAOYSA-N

> <FORMULA>
C35H58O7

> <MOLECULAR_WEIGHT>
590.8308

> <EXACT_MASS>
590.41825421

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
68.85471176635224

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}oxane-3,4,5-triol

> <ALOGPS_LOGP>
4.42

> <JCHEM_LOGP>
3.751057906999999

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.393796269697063

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.245548828806267

> <JCHEM_PKA_STRONGEST_BASIC>
-0.39624697288381505

> <JCHEM_POLAR_SURFACE_AREA>
119.61000000000001

> <JCHEM_REFRACTIVITY>
161.64830000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Melilotoside A

> <CAS>
170663-67-9

$$$$