Mrv0541 02241209402D          

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M  CHG  1  11   1
M  END
> <DATABASE_ID>
CHEM034297

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC(\C=C\C(=O)OCC2OC(OCC3OC(OC4=CC5=C(O)C=C(O)C=C5[O+]=C4C4=CC=C(O)C(O)=C4)C(O)C(O)C3O)C(O)C(O)C2O)=CC(OC)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C38H40O20/c1-51-23-7-15(8-24(52-2)29(23)44)3-6-28(43)53-13-26-30(45)32(47)34(49)37(57-26)54-14-27-31(46)33(48)35(50)38(58-27)56-25-12-18-20(41)10-17(39)11-22(18)55-36(25)16-4-5-19(40)21(42)9-16/h3-12,26-27,30-35,37-38,45-50H,13-14H2,1-2H3,(H4-,39,40,41,42,43,44)/p+1

> <INCHI_KEY>
UOEASSRAYLSNGX-UHFFFAOYSA-O

> <FORMULA>
C38H41O20

> <MOLECULAR_WEIGHT>
817.7201

> <EXACT_MASS>
817.219118752

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
79.10809435227708

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
1.1785999999999974

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.452138272622552

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.387783413126912

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678957597563932

> <JCHEM_POLAR_SURFACE_AREA>
317.35

> <JCHEM_REFRACTIVITY>
203.1458

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

> <NAME>
Alatanin C

> <CAS>
138688-63-8

$$$$