Mrv0541 05061306542D          

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M  END
> <DATABASE_ID>
CHEM027359

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1OC(CC(O)C1OC1OC(CO)C(O)C(O)C1O)OC1CCC2(CO)C(CCC3C2C(O)CC2(C)C(CCC32O)C2=CC(=O)OC2)C1

> <INCHI_IDENTIFIER>
InChI=1S/C35H54O14/c1-16-31(49-32-30(43)29(42)28(41)24(13-36)48-32)22(38)11-26(46-16)47-19-5-7-34(15-37)18(10-19)3-4-21-27(34)23(39)12-33(2)20(6-8-35(21,33)44)17-9-25(40)45-14-17/h9,16,18-24,26-32,36-39,41-44H,3-8,10-15H2,1-2H3

> <INCHI_KEY>
JDZAOLKPOCCARR-UHFFFAOYSA-N

> <FORMULA>
C35H54O14

> <MOLECULAR_WEIGHT>
698.7949

> <EXACT_MASS>
698.351356436

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
73.82503595896165

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{11,17-dihydroxy-5-[(4-hydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
-1.31

> <JCHEM_LOGP>
-1.1163046283333316

> <ALOGPS_LOGS>
-2.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.19677083679622

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.181446767710872

> <JCHEM_PKA_STRONGEST_BASIC>
-2.846312086767731

> <JCHEM_POLAR_SURFACE_AREA>
225.05999999999995

> <JCHEM_REFRACTIVITY>
168.7800000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.86e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{11,17-dihydroxy-5-[(4-hydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Corchorusoside D

> <CAS>
210637-18-6

$$$$