Sennoside B

C₄₂H₃₈O₂₀CAS 128-57-4862.75 g/mol

Open in Covalent MOL file

Acetal Alcohol Carboxylic acid Ether Ketone Phenol

Properties

Molecular formula: C₄₂H₃₈O₂₀
Molar mass: 862.75 g/mol
Exact mass: 862.1956 Da
logP: -1.10Crippen estimate
Polar surface area: 348.0 Å²
H-bond donors / acceptors: 12 / 18
Rotatable bonds: 9
Stereocentres: S, R, S, R, S, S, R, S, R, S, S, Rin SMILES atom order

Hazards

Danger

H302 Harmful if swallowed60% of notifiers
H317 May cause an allergic skin reaction40% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled40% of notifiers

Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P233, P260, P261, P264, P270, P271, P272, P280, P284, P301+P317, P302+P352, P304+P340, P321, P330, P333+P317, P342+P316, P362+P364, P403, P501

Identifiers

CAS number

128-57-4

SMILES

O=C(O)c1cc(O)c2c(c1)[C@@H]([C@H]1c3cc(C(=O)O)cc(O)c3C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc31)c1cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O

InChIKey

IPQVTOJGNYVQEO-AIFLABODSA-N

InChI

InChI=1S/C42H38O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-26,31-32,35-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58)/t23-,24-,25-,26+,31-,32-,35+,36+,37-,38-,41-,42-/m1/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

3 names

[9,9′-Bianthracene]-2,2′-dicarboxylic acid, 5,5′-bis(β-D-glucopyranosyloxy)-9,9′,10,10′-tetrahydro-4,4′-dihydroxy-10,10′-dioxo-, (9R,9′S)-
[9,9′-Bianthracene]-2,2′-dicarboxylic acid, 5,5′-bis(β-D-glucopyranosyloxy)-9,9′,10,10′-tetrahydro-4,4′-dihydroxy-10,10′-dioxo-, (R*,S*)-
(9R,9′S)-5,5′-Bis(β-D-glucopyranosyloxy)-9,9′,10,10′-tetrahydro-4,4′-dihydroxy-10,10′-dioxo[9,9′-bianthracene]-2,2′-dicarboxylic acid

Work with Sennoside B

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Sennoside A81-27-6Stereo not defined

Similar compounds

Sennoside C37271-16-289 % similar Sennoside D37271-17-389 % similar Chrysophanol 8-O-β-D-glucopyranoside13241-28-658 % similar Aloe-emodin 8-O-β-D-glucopyranoside33037-46-658 % similar Barbaloin1415-73-254 % similar Aloin B28371-16-654 % similar Barbaloin5133-19-754 % similar Aloin8015-61-054 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook