chempirical

Notoginsenoside R2

C41H70O13CAS 80418-25-3771.00 g/mol

Open in Covalent MOL file
OHOHHOOOOHOHHOOOHOHOOH
AcetalAlcoholAlkeneEther

Properties

Molecular formula
C41H70O13
Molar mass
771.00 g/mol
Exact mass
770.4816 Da
logP
1.76Crippen estimate
Polar surface area
219.0 Ų
H-bond donors / acceptors
9 / 13
Rotatable bonds
9
Stereocentres
S, S, R, R, R, R, R, S, R, S, R, R, S, S, R, S, R, S, R, Rin SMILES atom order

Identifiers

CAS number
80418-25-3
SMILES
CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C
InChIKey
FNIRVWPHRMMRQI-PGOMJGFXSA-N
InChI
InChI=1S/C41H70O13/c1-20(2)10-9-13-41(8,50)21-11-15-39(6)28(21)22(43)16-26-38(5)14-12-27(45)37(3,4)34(38)24(17-40(26,39)7)52-36-33(31(48)30(47)25(18-42)53-36)54-35-32(49)29(46)23(44)19-51-35/h10,21-36,42-50H,9,11-19H2,1-8H3/t21-,22+,23+,24-,25+,26+,27-,28-,29-,30+,31-,32+,33+,34-,35-,36+,38+,39+,40+,41-/m0/s1

Weigh it out

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

Names and synonyms

4 names
  • β-D-Glucopyranoside, (3β,6α,12β)-3,12,20-trihydroxydammar-24-en-6-yl 2-O-β-D-xylopyranosyl-
  • (3β,6α,12β)-3,12,20-Trihydroxydammar-24-en-6-yl 2-O-β-D-xylopyranosyl-β-D-glucopyranoside
  • Ginsenoside ng-R2
  • 20(S)-Notoginsenoside R2

Work with Notoginsenoside R2

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

Ginsenoside rf52286-58-589 % similar Ginsenoside rh163223-86-984 % similar Notoginsenoside R180418-24-283 % similar Ginsenoside rg252286-74-583 % similar Notoginsenoside ft1155683-00-478 % similar Ginsenoside re52286-59-670 % similar Ginsenoside rg122427-39-069 % similar Ginsenoside rg314197-60-568 % similar

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

Same formula

Ginsenoside F362025-50-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook