Mrv0541 05061304452D          

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M  END
> <DATABASE_ID>
CHEM023085

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C7OC(O)(C(OCC(O)=O)OC7C6O)C(O)=O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C47H70O20/c1-41(2)14-16-46(39(59)66-36-30(53)29(52)28(51)23(19-48)62-36)17-15-44(6)21(22(46)18-41)8-9-25-43(5)12-11-26(42(3,4)24(43)10-13-45(25,44)7)63-37-31(54)32-33(34(64-37)35(55)56)67-47(60,38(57)58)40(65-32)61-20-27(49)50/h8,22-26,28-34,36-37,40,48,51-54,60H,9-20H2,1-7H3,(H,49,50)(H,55,56)(H,57,58)

> <INCHI_KEY>
UOGGJUUNBPSGHY-UHFFFAOYSA-N

> <FORMULA>
C47H70O20

> <MOLECULAR_WEIGHT>
955.0467

> <EXACT_MASS>
954.44604468

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
98.8355115248828

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-{[4,4,6a,6b,11,11,14b-heptamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-2-(carboxymethoxy)-3,8-dihydroxy-hexahydro-2H-pyrano[3,4-b][1,4]dioxine-3,5-dicarboxylic acid

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
3.4002629386666676

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.9597962125195387

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.264133567371979

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6790186048776317

> <JCHEM_POLAR_SURFACE_AREA>
314.9600000000001

> <JCHEM_REFRACTIVITY>
225.1078000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-{[4,4,6a,6b,11,11,14b-heptamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-2-(carboxymethoxy)-3,8-dihydroxy-hexahydropyrano[3,4-b][1,4]dioxine-3,5-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Betavulgaroside I

> <CAS>
158511-55-8

$$$$