Mrv0541 05061311312D          

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M  END
> <DATABASE_ID>
CHEM033239

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(=O)CC1C3(C)CCC(O)C(C)(C)C3C(O)CC21C

> <INCHI_IDENTIFIER>
InChI=1S/C36H60O9/c1-19(2)10-9-13-36(8,45-31-29(43)28(42)27(41)23(18-37)44-31)20-11-15-34(6)26(20)21(38)16-24-33(5)14-12-25(40)32(3,4)30(33)22(39)17-35(24,34)7/h10,20,22-31,37,39-43H,9,11-18H2,1-8H3

> <INCHI_KEY>
VGJOYFZLAIERID-UHFFFAOYSA-N

> <FORMULA>
C36H60O9

> <MOLECULAR_WEIGHT>
636.8562

> <EXACT_MASS>
636.423733518

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
72.4134600098562

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,8-dihydroxy-2,6,6,10,11-pentamethyl-14-(6-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-16-one

> <ALOGPS_LOGP>
2.91

> <JCHEM_LOGP>
2.837851615999997

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.180396260160911

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.207880338654553

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8454547947885738

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
170.31650000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,8-dihydroxy-2,6,6,10,11-pentamethyl-14-(6-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-16-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Ginsenoside Rh8

> <CAS>
343780-69-8

$$$$