chempirical

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

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

Timosaponin B ii136656-07-078 % similar Prosapogenin A19057-67-168 % similar Trillin14144-06-066 % similar Tomatine17406-45-065 % similar Gracillin19083-00-264 % similar (+)-Dioscin19057-60-463 % similar Sarsasapogenin126-19-262 % similar Tigogenin77-60-162 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook