Mrv0541 02241218282D          

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M  END
> <DATABASE_ID>
CHEM033924

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C36H64O11/c1-31(2)23(39)10-12-33(5)22-15-19(38)25-18(36(8,45)14-11-24(40)32(3,4)44)9-13-34(25,6)35(22,7)16-20(29(31)33)46-30-28(43)27(42)26(41)21(17-37)47-30/h18-30,37-45H,9-17H2,1-8H3

> <INCHI_KEY>
NUGXFAXZOUMRFJ-UHFFFAOYSA-N

> <FORMULA>
C36H64O11

> <MOLECULAR_WEIGHT>
672.8868

> <EXACT_MASS>
672.44486289

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
75.59793999486085

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.06

> <JCHEM_LOGP>
0.3118985516666651

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.103503612375103

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.198115972136312

> <JCHEM_PKA_STRONGEST_BASIC>
-2.898647006282177

> <JCHEM_POLAR_SURFACE_AREA>
200.52999999999997

> <JCHEM_REFRACTIVITY>
173.5893

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.22e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
Vinaginsenoside R12

> <CAS>
156398-71-9

$$$$