Sesamoside

C17H24O12CAS 117479-87-5420.37 g/mol

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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

Hazards

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

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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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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.

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Elsewhere

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