Aloe-emodin dianthrone diglucoside

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Basic information

CAS: 99520-79-3
Standard SMILES: O=C1c2c(O)cc(CO)cc2C(C2c3cc(CO)cc(O)c3C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc32)c2cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c21
InChIKey: SRMDEPOHSPJLPJ-ZVZSMHEHSA-N
Molecular formula: C42H42O18
Average molar mass: 834.8 g/mol
Monoisotopic mass: 834.23711449

Overview

from Cassia angustifolia Vahl; structure given in first source

Names & identifiers

Preferred name: Aloe-emodin dianthrone diglucoside
IUPAC: 1-hydroxy-10-[4-hydroxy-2-(hydroxymethyl)-10-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-3-(hydroxymethyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10H-anthracen-9-one
English name: aloe-emodin dianthrone diglucoside
Molecular formula: C42H42O18
Molecular weight: 834.78

Names & synonyms

99520-79-3Aloe-emodin dianthrone diglucosideRefChem:110957EDADG1-hydroxy-10-[4-hydroxy-2-(hydroxymethyl)-10-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-3-(hydroxymethyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10H-anthracen-9-oneEmodin dianthrone diglucoside ISCHEMBL29992934(9,9'-Bianthracene)-10,10'(9H,9'H)-dione, 5,5'-bis(beta-D-glucopyranosyloxy)-4,4'-dihydroxy-2,2'-bis(hydroxymethyl)-5,5'-Bis(beta-D-glucopyranosyloxy)-4,4'-dihydroxy-2,2'-bis(hydroxymethyl)-(9,9'-bianthracene)-10,10'(9H,9'H)-dione[9,9'-Bianthracene]-10,10'(9H,9'H)-dione, 5,5'-bis(β-D-glucopyranosyloxy)-4,4'-dihydroxy-2,2'-bis(hydroxymethyl)-

Database identifiers

CAS: 99520-79-3
PubChem CID: 127355
Nikkaji: J630.281E

Properties

Computed structural properties

XLogP: 0.4
Topological polar surface area: 314 Å²
Hydrogen bond donors: 12
Hydrogen bond acceptors: 18
Rotatable bonds: 9
Heavy atoms: 60
Formal charge: 0
Complexity: 1,400

Physicochemical properties

Boiling point: 1116 · 1116.0±65.0 °C(Predicted)
Density: 1.678 · 1.678±0.06 g/cm3(Predicted)
pka: 7.01 · 7.01±0.40(Predicted)

Related reactions

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Compound notes

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