Mrv0541 05061310542D          

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M  END
> <DATABASE_ID>
CHEM032509

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC(\C=C/C(=O)OC2OC(COC3OC(CO)C(O)C(O)C3O)C(OC(=O)\C=C/C3=CC(OC)=C(O)C(OC)=C3)C(O)C2O)=CC(OC)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C34H42O19/c1-45-17-9-15(10-18(46-2)25(17)38)5-7-23(36)52-32-22(14-49-33-30(43)28(41)27(40)21(13-35)50-33)51-34(31(44)29(32)42)53-24(37)8-6-16-11-19(47-3)26(39)20(12-16)48-4/h5-12,21-22,27-35,38-44H,13-14H2,1-4H3/b7-5-,8-6-

> <INCHI_KEY>
BNNDGKUSPRXSPJ-SFECMWDFSA-N

> <FORMULA>
C34H42O19

> <MOLECULAR_WEIGHT>
754.6859

> <EXACT_MASS>
754.232029162

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
73.83108814818235

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4-dihydroxy-5-{[(2Z)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (2Z)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
0.89

> <JCHEM_LOGP>
0.12659086633333327

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.588101299414202

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.987027586866454

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083422322416

> <JCHEM_POLAR_SURFACE_AREA>
279.04999999999995

> <JCHEM_REFRACTIVITY>
177.28670000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4-dihydroxy-5-{[(2Z)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (2Z)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Raphanusol A

> <CAS>
74565-72-3

$$$$