chempirical

Rehmannioside D

C27H42O20CAS 81720-08-3686.61 g/mol

Open in Covalent MOL file
HOHOOOOHOHHOOOOHHOHOOHOOOHOOHOHOH
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

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

Weigh it out

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

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

Similar compounds

Aucubin479-98-149 % similar Harpagide6926-08-542 % similar Validamycin37248-47-842 % similar Geniposidic acid27741-01-141 % similar Trehalose99-20-741 % similar Feretoside27530-67-241 % similar Lactitol585-86-440 % similar Maltitol585-88-640 % similar

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

Elsewhere

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