Notoginsenoside R1

C47H80O18CAS 80418-24-2933.14 g/mol

Open in Covalent MOL file
OOOHOHOHOHOHHOOOOHOHHOOOHOHOOH
AcetalAlcoholAlkeneEther

Properties

Molecular formula
C47H80O18
Molar mass
933.14 g/mol
Exact mass
932.5345 Da
Water solubility
1 g/L
logP
-0.42Crippen estimate
Polar surface area
298.1 Ų
H-bond donors / acceptors
12 / 18
Rotatable bonds
12
Stereocentres
S, S, R, S, S, R, S, R, R, R, R, R, S, R, S, R, R, S, S, R, S, R, S, R, Rin SMILES atom order

Hazards

Warning
Irritant (GHS07)

Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P317, P330, P501

Identifiers

CAS number
80418-24-2
SMILES
CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[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
LLPWNQMSUYAGQI-OOSPGMBYSA-N
InChI
InChI=1S/C47H80O18/c1-21(2)10-9-13-47(8,65-41-37(59)34(56)32(54)26(18-48)62-41)22-11-15-45(6)30(22)23(50)16-28-44(5)14-12-29(52)43(3,4)39(44)25(17-46(28,45)7)61-42-38(35(57)33(55)27(19-49)63-42)64-40-36(58)31(53)24(51)20-60-40/h10,22-42,48-59H,9,11-20H2,1-8H3/t22-,23+,24+,25-,26+,27+,28+,29-,30-,31-,32+,33+,34-,35-,36+,37+,38+,39-,40-,41-,42+,44+,45+,46+,47-/m0/s1

Weigh it out

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

Names and synonyms

5 names
  • β-D-Glucopyranoside, (3β,6α,12β)-20-(β-D-glucopyranosyloxy)-3,12-dihydroxydammar-24-en-6-yl 2-O-β-D-xylopyranosyl-
  • Dammarane, β-D-glucopyranoside deriv.
  • (3β,6α,12β)-20-(β-D-Glucopyranosyloxy)-3,12-dihydroxydammar-24-en-6-yl 2-O-β-D-xylopyranosyl-β-D-glucopyranoside
  • Sanchinoside R1
  • Sanqi glucoside R1

Work with Notoginsenoside R1

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 rg122427-39-085 % similar Ginsenoside re52286-59-685 % similar Notoginsenoside R280418-25-383 % similar 20(R)-Notoginsenoside R2948046-15-983 % similar Ginsenoside F153963-43-279 % similar Ginsenoside F362025-50-779 % similar Ginsenoside rf52286-58-576 % similar Ginsenoside rb211021-13-974 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook