Mrv0541 02241214252D          

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M  END
> <DATABASE_ID>
CHEM029301

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1OC(OC2C(O)C(O)C(CO)OC2OC2CC3(C)C(CC(O)C4C(CCC34C)C(C)(O)CCC=C(C)C)C3(C)CCC(O)C(C)(C)C23)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C42H72O13/c1-20(2)11-10-14-42(9,51)22-12-16-40(7)28(22)23(44)17-26-39(6)15-13-27(45)38(4,5)35(39)24(18-41(26,40)8)53-37-34(32(49)30(47)25(19-43)54-37)55-36-33(50)31(48)29(46)21(3)52-36/h11,21-37,43-51H,10,12-19H2,1-9H3

> <INCHI_KEY>
AGBCLJAHARWNLA-UHFFFAOYSA-N

> <FORMULA>
C42H72O13

> <MOLECULAR_WEIGHT>
785.0133

> <EXACT_MASS>
784.49729239

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
87.55123906249185

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-{[5,16-dihydroxy-14-(2-hydroxy-6-methylhept-5-en-2-yl)-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
1.7284116833333323

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.713833948203046

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.09825454211899

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9011008416716972

> <JCHEM_POLAR_SURFACE_AREA>
218.98999999999995

> <JCHEM_REFRACTIVITY>
202.11130000000009

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.73e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2-{[5,16-dihydroxy-14-(2-hydroxy-6-methylhept-5-en-2-yl)-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Ginsenoside C

> <CAS>
52286-74-5

$$$$