Rehmannioside D

C27H42O20CAS 81720-08-3686.61 g/mol

Open in Covalent MOL file
HOHOOOOHOHHOOOHOHOHOOHOOOOHOHOHOH
AcetalAlcoholAlkeneEther

Properties

Molecular formula
C27H42O20
Molar mass
686.61 g/mol
Exact mass
686.2269 Da
logP
-8.04Crippen estimate
Polar surface area
327.6 Ų
H-bond donors / acceptors
13 / 20
Rotatable bonds
10
Stereocentres
R, S, S, R, S, S, R, S, R, S, S, R, S, S, R, S, S, R, 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
81720-08-3
SMILES
OCC1=C[C@@H](O)[C@]2(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12
InChIKey
JQEFRKPLHFKTFL-SNQOEBIKSA-N
InChI
InChI=1S/C27H42O20/c28-4-8-3-12(32)27(1-2-41-23(13(8)27)46-25-21(40)18(37)15(34)10(6-30)43-25)47-26-22(19(38)16(35)11(7-31)44-26)45-24-20(39)17(36)14(33)9(5-29)42-24/h1-3,9-26,28-40H,4-7H2/t9-,10-,11-,12-,13+,14-,15-,16-,17+,18+,19+,20-,21-,22-,23+,24+,25+,26+,27-/m1/s1

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Names and synonyms

3 names
  • β-D-Glucopyranoside, (1S,4aS,5R,7aR)-1-(β-D-glucopyranosyloxy)-5,7a-dihydro-5-hydroxy-7-(hydroxymethyl)cyclopenta[c]pyran-4a(1H)-yl 2-O-β-D-glucopyranosyl-
  • β-D-Glucopyranoside, 1-(β-D-glucopyranosyloxy)-5,7a-dihydro-5-hydroxy-7-(hydroxymethyl)cyclopenta[c]pyran-4a(1H)-yl 2-O-β-D-glucopyranosyl-, [1S-(1α,4aα,5α,7aα)]-
  • (1S,4aS,5R,7aR)-1-(β-D-Glucopyranosyloxy)-5,7a-dihydro-5-hydroxy-7-(hydroxymethyl)cyclopenta[c]pyran-4a(1H)-yl 2-O-β-D-glucopyranosyl-β-D-glucopyranoside

Work with Rehmannioside D

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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