chempirical

Soyasaponin ba

C48H78O19CAS 114590-20-4959.13 g/mol

Open in Covalent MOL file
OHOOOOHHOHOOOHOHOOHOOOHOHHOOHOH
AcetalAlcoholAlkeneCarboxylic acidEther

Properties

Molecular formula
C48H78O19
Molar mass
959.13 g/mol
Exact mass
958.5137 Da
logP
-0.32Crippen estimate
Polar surface area
315.2 Ų
H-bond donors / acceptors
12 / 18
Rotatable bonds
10
Stereocentres
R, R, S, R, R, S, R, S, S, S, R, S, R, R, S, R, S, R, S, S, R, S, R, R, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
114590-20-4
SMILES
CC1(C)C[C@@H](O)[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[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)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey
WFRQIKSNAYYUJZ-BKQVBUAGSA-N
InChI
InChI=1S/C48H78O19/c1-43(2)16-22-21-8-9-26-45(4)12-11-28(46(5,20-51)25(45)10-13-48(26,7)47(21,6)15-14-44(22,3)27(52)17-43)64-42-38(34(58)33(57)36(65-42)39(60)61)67-41-37(32(56)30(54)24(19-50)63-41)66-40-35(59)31(55)29(53)23(18-49)62-40/h8,22-38,40-42,49-59H,9-20H2,1-7H3,(H,60,61)/t22-,23+,24+,25+,26+,27+,28-,29+,30-,31-,32-,33-,34-,35+,36-,37+,38+,40-,41-,42+,44+,45-,46+,47+,48+/m0/s1

Weigh it out

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

Names and synonyms

5 names
  • β-D-Glucopyranosiduronic acid, (3β,4β,22β)-22,23-dihydroxyolean-12-en-3-yl O-β-D-glucopyranosyl-(1→2)-O-β-D-galactopyranosyl-(1→2)-
  • (3β,4β,22β)-22,23-Dihydroxyolean-12-en-3-yl O-β-D-glucopyranosyl-(1→2)-O-β-D-galactopyranosyl-(1→2)-β-D-glucopyranosiduronic acid
  • Soyasaponin V
  • Soyasaponin M2
  • Soysaponin M2

Work with Soyasaponin ba

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

Soyasaponin I51330-27-993 % similar Ginsenoside ro34367-04-970 % similar Soyasaponin aa117230-33-866 % similar Soyasaponin ab118194-13-165 % similar Chikusetsusaponin IVa51415-02-265 % similar Araloside A7518-22-164 % similar Scabioside C17233-22-664 % similar Pulsatilla saponin D68027-15-663 % similar

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

Same formula

Asiaticoside16830-15-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook