chempirical

Sennoside C

C42H40O19CAS 37271-16-2848.76 g/mol

Open in Covalent MOL file
OHOOHOHHOOOOHOHOOHOHOOOHOHOHHOO
AcetalAlcoholCarboxylic acidEtherKetonePhenol

Properties

Molecular formula
C42H40O19
Molar mass
848.76 g/mol
Exact mass
848.2164 Da
logP
-1.30Crippen estimate
Polar surface area
330.9 Ų
H-bond donors / acceptors
12 / 18
Rotatable bonds
9

Identifiers

CAS number
37271-16-2
SMILES
O=C(O)c1cc(O)c2c(c1)C(C1c3cc(CO)cc(O)c3C(=O)c3c(OC4OC(CO)C(O)C(O)C4O)cccc31)c1cccc(OC3OC(CO)C(O)C(O)C3O)c1C2=O
InChIKey
ZFWOUNNKSHIAFK-UHFFFAOYSA-N
InChI
InChI=1S/C42H40O19/c43-11-14-7-18-26(16-3-1-5-22(30(16)34(50)28(18)20(46)8-14)58-41-38(54)36(52)32(48)24(12-44)60-41)27-17-4-2-6-23(59-42-39(55)37(53)33(49)25(13-45)61-42)31(17)35(51)29-19(27)9-15(40(56)57)10-21(29)47/h1-10,24-27,32-33,36-39,41-49,52-55H,11-13H2,(H,56,57)

Weigh it out

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

Names and synonyms

3 names
  • [9,9′-Bianthracene]-2-carboxylic acid, 5,5′-bis(β-D-glucopyranosyloxy)-9,9′,10,10′-tetrahydro-4,4′-dihydroxy-2′-(hydroxymethyl)-10,10′-dioxo-, (9R,9′R)-rel-
  • [9,9′-Bianthracene]-2-carboxylic acid, 5,5′-bis(β-D-glucopyranosyloxy)-9,9′,10,10′-tetrahydro-4,4′-dihydroxy-2′-(hydroxymethyl)-10,10′-dioxo-, (R*,R*)-
  • Rel-(9R,9′R)-5,5′-Bis(β-D-glucopyranosyloxy)-9,9′,10,10′-tetrahydro-4,4′-dihydroxy-2′-(hydroxymethyl)-10,10′-dioxo[9,9′-bianthracene]-2-carboxylic acid

Work with Sennoside C

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

Similar compounds

Sennoside B128-57-489 % similar Sennoside A81-27-689 % similar Aloe-emodin 8-O-β-D-glucopyranoside33037-46-666 % similar Barbaloin1415-73-264 % similar Aloin B28371-16-664 % similar Barbaloin5133-19-764 % similar Emodin 8-O-β-D-glucopyranoside23313-21-545 % similar Emodin 1-O-β-D-glucopyranoside38840-23-245 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Sennoside D37271-17-3

Elsewhere

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