chempirical

Sesamoside

C17H24O12CAS 117479-87-5420.37 g/mol

Open in Covalent MOL file
OOOHOHOOOOOHHOHOHO
AcetalAlcoholAlkeneEpoxideEsterEther

Properties

Molecular formula
C17H24O12
Molar mass
420.37 g/mol
Exact mass
420.1268 Da
logP
-3.90Crippen estimate
Polar surface area
187.9 Ų
H-bond donors / acceptors
6 / 12
Rotatable bonds
4
Stereocentres
R, S, S, R, R, S, S, R, S, S, Rin SMILES atom order

Identifiers

CAS number
117479-87-5
SMILES
C[C@@]12[C@H]3[C@@H](OC=C([C@]3([C@@H]([C@@H]1O2)O)O)C(=O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChIKey
XZVXEPPPQBLGMQ-HISQCTEXSA-N
InChI
InChI=1S/C17H24O12/c1-16-10-15(28-14-9(21)8(20)7(19)6(3-18)27-14)26-4-5(13(23)25-2)17(10,24)11(22)12(16)29-16/h4,6-12,14-15,18-22,24H,3H2,1-2H3/t6-,7-,8+,9-,10-,11-,12+,14+,15+,16-,17+/m1/s1

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

Work with Sesamoside

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

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

Elsewhere

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