Timosaponin A III

C39H64O13CAS 41059-79-4740.93 g/mol

Open in Covalent MOL file
OOOOHOOHOHOOOHOHOHOH
AcetalAlcoholEther

Properties

Molecular formula
C39H64O13
Molar mass
740.93 g/mol
Exact mass
740.4347 Da
Melting point
317–322 °C
logP
1.44Crippen estimate
Polar surface area
197.0 Ų
H-bond donors / acceptors
7 / 13
Rotatable bonds
6
Stereocentres
S, R, S, S, R, R, S, R, R, R, S, R, S, R, S, S, R, S, S, S, R, Sin SMILES atom order

Hazards

Warning
Irritant (GHS07)

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P317, P330, P501

Identifiers

CAS number
41059-79-4
SMILES
C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
InChIKey
MMTWXUQMLQGAPC-YXOKLLKRSA-N
InChI
InChI=1S/C39H64O13/c1-18-7-12-39(47-17-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)48-36-34(32(45)30(43)27(16-41)50-36)51-35-33(46)31(44)29(42)26(15-40)49-35/h18-36,40-46H,5-17H2,1-4H3/t18-,19-,20+,21-,22+,23-,24-,25-,26+,27+,28-,29+,30-,31-,32-,33+,34+,35-,36+,37-,38-,39+/m0/s1

Weigh it out

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

Names and synonyms

9 names
  • β-D-Galactopyranoside, (3β,5β,25S)-spirostan-3-yl 2-O-β-D-glucopyranosyl-
  • (3β,5β,25S)-Spirostan-3-yl 2-O-β-D-glucopyranosyl-β-D-galactopyranoside
  • Timosaponine A III
  • Filiferin B
  • Sarsasapogenin, 2-O-β-D-glucopyranosyl-β-D-galactopyranoside
  • Zhi-mu saponin
  • Anemarsaponin A 3
  • Xilingsaponin A
  • Sarsasapogenin-3-O-(2′-O-β-glucopyranosyl-β-galactopyranoside)

Work with Timosaponin A III

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

Anemarsaponin E136565-73-684 % similar Timosaponin B II136656-07-078 % similar Prosapogenin A19057-67-168 % similar Trillin14144-06-066 % similar Tomatine17406-45-065 % similar Gracillin19083-00-264 % similar Zingiberensis saponin I91653-50-863 % similar (+)-Dioscin19057-60-463 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook