chempirical

Gummiferin

C31H46O18S2CAS 77228-71-8770.81 g/mol

Open in Covalent MOL file
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AcetalAlcoholAlkeneCarboxylic acidEsterEther

Properties

Molecular formula
C31H46O18S2
Molar mass
770.81 g/mol
Exact mass
770.2126 Da
logP
1.12Crippen estimate
Polar surface area
287.0 Ų
H-bond donors / acceptors
6 / 14
Rotatable bonds
12
Stereocentres
R, R, R, R, R, S, S, S, R, R, S, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
77228-71-8
SMILES
CC(C)CC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2C[C@]3([C@@H]4CC[C@@H]5C[C@@]4(CC[C@@H]3C(C2)(C(=O)O)C(=O)O)[C@H](C5=C)O)C)CO)OS(=O)(=O)O)OS(=O)(=O)O
InChIKey
AQFATIOBERWBDY-LNQSNDDKSA-N
InChI
InChI=1S/C31H46O18S2/c1-14(2)9-21(33)47-24-23(49-51(42,43)44)22(48-50(39,40)41)18(13-32)46-26(24)45-17-11-29(4)19-6-5-16-10-30(19,25(34)15(16)3)8-7-20(29)31(12-17,27(35)36)28(37)38/h14,16-20,22-26,32,34H,3,5-13H2,1-2,4H3,(H,35,36)(H,37,38)(H,39,40,41)(H,42,43,44)/t16-,17+,18-,19+,20+,22-,23+,24-,25+,26-,29+,30-/m1/s1

Weigh it out

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

Names and synonyms

1 names
  • Carboxyatractyloside

Work with Gummiferin

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

Atractylocide potassium salt102130-43-864 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook