Mrv0541 02241208502D          

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M  END
> <DATABASE_ID>
CHEM030660

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(CC(O)C=C(C)C)C1CCC2(C)C3C(OC4OC(CO)C(O)C(O)C4O)C=C4C(CCC(O)C4(C)C)C3(C)CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C36H60O8/c1-19(2)15-21(38)16-20(3)22-11-12-36(8)31-25(43-32-30(42)29(41)28(40)26(18-37)44-32)17-24-23(9-10-27(39)33(24,4)5)34(31,6)13-14-35(22,36)7/h15,17,20-23,25-32,37-42H,9-14,16,18H2,1-8H3

> <INCHI_KEY>
POYBZOIHJHDZFP-UHFFFAOYSA-N

> <FORMULA>
C36H60O8

> <MOLECULAR_WEIGHT>
620.8568

> <EXACT_MASS>
620.428818896

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
70.73754090026569

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[5-hydroxy-14-(4-hydroxy-6-methylhept-5-en-2-yl)-1,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-9-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
3.56

> <JCHEM_LOGP>
3.595826295999999

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.199907845099712

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210094741544877

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7447649501754311

> <JCHEM_POLAR_SURFACE_AREA>
139.84

> <JCHEM_REFRACTIVITY>
170.17860000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[5-hydroxy-14-(4-hydroxy-6-methylhept-5-en-2-yl)-1,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-9-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <NAME>
(3b,7b,22x)-Cucurbita-5,24-diene-3,7,23-triol 7-glucoside

$$$$