chempirical

Timosaponin B ii

C45H76O19CAS 136656-07-0921.08 g/mol

Open in Covalent MOL file
OHOOOHOOHOHOOOHOHHOHOOOOHHOHOOH
AcetalAlcoholEther

Properties

Molecular formula
C45H76O19
Molar mass
921.08 g/mol
Exact mass
920.4981 Da
logP
-1.78Crippen estimate
Polar surface area
307.4 Ų
H-bond donors / acceptors
12 / 19
Rotatable bonds
13
Stereocentres
S, R, S, S, R, R, S, R, R, R, S, R, S, R, S, S, R, S, S, S, R, S, R, R, S, S, Rin SMILES atom order

Identifiers

CAS number
136656-07-0
SMILES
C[C@@H](CC[C@@]1(O)O[C@H]2C[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]2[C@@H]1C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey
SORUXVRKWOHYEO-UJDJZYEZSA-N
InChI
InChI=1S/C45H76O19/c1-19(18-58-40-37(55)34(52)31(49)27(15-46)60-40)7-12-45(57)20(2)30-26(64-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)59-42-39(36(54)33(51)29(17-48)62-42)63-41-38(56)35(53)32(50)28(16-47)61-41/h19-42,46-57H,5-18H2,1-4H3/t19-,20-,21+,22-,23+,24-,25-,26-,27+,28+,29+,30-,31+,32+,33-,34-,35-,36-,37+,38+,39+,40+,41-,42+,43-,44-,45+/m0/s1

Weigh it out

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

Names and synonyms

6 names
  • β-D-Galactopyranoside, (3β,5β,22α,25S)-26-(β-D-glucopyranosyloxy)-22-hydroxyfurostan-3-yl 2-O-β-D-glucopyranosyl-
  • 1H-Naphth[2′,1′:4,5]indeno[2,1-b]furan, β-D-galactopyranoside deriv.
  • (3β,5β,22α,25S)-26-(β-D-Glucopyranosyloxy)-22-hydroxyfurostan-3-yl 2-O-β-D-glucopyranosyl-β-D-galactopyranoside
  • Prototimosaponin A III
  • 25S-Timosaponin B II
  • Furostan, β-D-galactopyranoside deriv.

Work with Timosaponin B ii

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 A iii41059-79-478 % similar Tomatine17406-45-068 % similar Protodioscin55056-80-966 % similar Methylprotodioscin54522-52-054 % similar Prosapogenin A19057-67-153 % similar Trillin14144-06-051 % similar Gracillin19083-00-250 % similar Ophiopogonin D'65604-80-050 % similar

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

Elsewhere

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