Mrv0541 02241210202D          

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M  END
> <DATABASE_ID>
CHEM029209

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=O)OC(C)(C)CCC(=O)C(C)(O)C1C(O)CC2(C)C3CCC4=C(C)C(O)=C(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)C=C4C3(C)C(=O)CC12C

> <INCHI_IDENTIFIER>
InChI=1S/C43H64O18/c1-18-20-9-10-26-40(5)14-22(46)36(43(8,56)27(47)11-12-39(3,4)61-19(2)45)41(40,6)15-28(48)42(26,7)21(20)13-23(29(18)49)58-38-35(55)33(53)31(51)25(60-38)17-57-37-34(54)32(52)30(50)24(16-44)59-37/h13,22,24-26,30-38,44,46,49-56H,9-12,14-17H2,1-8H3

> <INCHI_KEY>
VZFXZQQZJZPIGO-UHFFFAOYSA-N

> <FORMULA>
C43H64O18

> <MOLECULAR_WEIGHT>
868.9575

> <EXACT_MASS>
868.409265244

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
90.08374067665302

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-(5,13-dihydroxy-1,6,11,15-tetramethyl-17-oxo-4-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-14-yl)-6-hydroxy-2-methyl-5-oxoheptan-2-yl acetate

> <ALOGPS_LOGP>
1.36

> <JCHEM_LOGP>
-0.03775798433333262

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.875729355859454

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.228102146237468

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483773177512537

> <JCHEM_POLAR_SURFACE_AREA>
299.65999999999997

> <JCHEM_REFRACTIVITY>
211.04280000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(5,13-dihydroxy-1,6,11,15-tetramethyl-17-oxo-4-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-14-yl)-6-hydroxy-2-methyl-5-oxoheptan-2-yl acetate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Fevicordin B 2-gentiobioside

> <CAS>
151589-22-9

$$$$