Mrv0541 02241209142D          

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 58 59  1  0  0  0  0
M  CHG  1  12   1
M  END
> <DATABASE_ID>
CHEM032170

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC(\C=C\C(=O)OC2C(COC3OC(CO)C(O)C(O)C3O)OC(OC3=CC4=C(C=C(O)C=C4O)[O+]=C3C3=CC(OC)=C(O)C=C3)C(O)C2O)=CC(OC)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C39H42O20/c1-51-23-10-17(5-6-20(23)42)36-26(13-19-21(43)11-18(41)12-22(19)55-36)56-39-35(50)33(48)37(28(58-39)15-54-38-34(49)32(47)31(46)27(14-40)57-38)59-29(44)7-4-16-8-24(52-2)30(45)25(9-16)53-3/h4-13,27-28,31-35,37-40,46-50H,14-15H2,1-3H3,(H3-,41,42,43,44,45)/p+1

> <INCHI_KEY>
GHSMFVLHRTWFOO-UHFFFAOYSA-O

> <FORMULA>
C39H43O20

> <MOLECULAR_WEIGHT>
831.7467

> <EXACT_MASS>
831.234768816

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
81.67059133706881

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(3,4-dihydroxy-5-{[(2E)-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)oxy]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1λ⁴-chromen-1-ylium

> <ALOGPS_LOGP>
2.32

> <JCHEM_LOGP>
1.2102999999999968

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.531686702112549

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.394969687325031

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786130721392887

> <JCHEM_POLAR_SURFACE_AREA>
306.35

> <JCHEM_REFRACTIVITY>
207.62810000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(3,4-dihydroxy-5-{[(2E)-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)oxy]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1λ⁴-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

> <NAME>
Alatanin 2

> <CAS>
131189-51-0

$$$$