chempirical

Gypenoside xlix

C52H86O21CAS 94987-08-31047.24 g/mol

Open in Covalent MOL file
OOOOOOHOOHOHHOOHOOHOOOHHOHOOHHOHO
AcetalAlcoholAldehydeAlkeneEther

Properties

Molecular formula
C52H86O21
Molar mass
1047.24 g/mol
Exact mass
1046.5662 Da
logP
-0.72Crippen estimate
Polar surface area
333.7 Ų
H-bond donors / acceptors
12 / 21
Rotatable bonds
15
Stereocentres
S, R, R, R, S, R, S, S, S, S, S, S, R, S, R, R, S, S, R, R, S, S, R, S, R, S, Rin 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
94987-08-3
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@@]4([C@H]5CC[C@@H]6[C@H](CC[C@]6([C@@]5(CC[C@H]4C3(C)C)C)C)[C@@](CCC=C(C)C)(CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)C=O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O)O
InChIKey
AFEVCSJFNQWWDF-AZFNEDKCSA-N
InChI
InChI=1S/C52H86O21/c1-24(2)9-8-15-52(65,23-68-45-40(63)38(61)36(59)30(19-53)70-45)27-12-16-49(6)26(27)10-11-32-50(49,7)17-13-31-48(4,5)33(14-18-51(31,32)22-54)71-47-43(73-46-41(64)37(60)34(57)25(3)69-46)42(29(56)21-67-47)72-44-39(62)35(58)28(55)20-66-44/h9,22,25-47,53,55-65H,8,10-21,23H2,1-7H3/t25-,26+,27-,28+,29-,30+,31-,32-,33-,34-,35-,36+,37+,38-,39+,40+,41+,42-,43+,44-,45+,46-,47-,49+,50+,51+,52+/m0/s1

Weigh it out

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

Work with Gypenoside xlix

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

Notoginsenoside ft1155683-00-456 % similar Jujuboside A55466-04-155 % similar Jujuboside B55466-05-255 % similar Ginsenoside rb211021-13-953 % similar Ginsenoside rb368406-26-853 % similar Gypenoside IX80321-63-753 % similar Ginsenoside rd283480-64-253 % similar 20(R)-Ginsenoside112246-15-852 % similar

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

Elsewhere

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