chempirical

Soyasaponin I

C48H78O18CAS 51330-27-9943.13 g/mol

Open in Covalent MOL file
OOOOHOOHOOHOOHOHOHOOHOHHOHOOH
AcetalAlcoholAlkeneCarboxylic acidEther

Properties

Molecular formula
C48H78O18
Molar mass
943.13 g/mol
Exact mass
942.5188 Da
Melting point
220–222 °C
logP
0.70Crippen estimate
Polar surface area
295.0 Ų
H-bond donors / acceptors
11 / 17
Rotatable bonds
9
Stereocentres
S, S, R, S, R, R, S, R, R, R, R, S, R, R, S, S, S, S, S, R, R, S, R, R, Rin 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
51330-27-9
SMILES
C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)[C@@H](CC[C@]6(C)[C@@H]5CC=C5[C@@H]7CC(C)(C)C[C@@H](O)[C@]7(C)CC[C@]56C)[C@@]4(C)CO)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey
PTDAHAWQAGSZDD-IOVCITQVSA-N
InChI
InChI=1S/C48H78O18/c1-21-29(52)31(54)35(58)40(61-21)65-37-32(55)30(53)24(19-49)62-41(37)66-38-34(57)33(56)36(39(59)60)64-42(38)63-28-12-13-45(5)25(46(28,6)20-50)11-14-48(8)26(45)10-9-22-23-17-43(2,3)18-27(51)44(23,4)15-16-47(22,48)7/h9,21,23-38,40-42,49-58H,10-20H2,1-8H3,(H,59,60)/t21-,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

6 names
  • β-D-Glucopyranosiduronic acid, (3β,4β,22β)-22,23-dihydroxyolean-12-en-3-yl O-6-deoxy-α-L-mannopyranosyl-(1→2)-O-β-D-galactopyranosyl-(1→2)-
  • (3β,4β,22β)-22,23-Dihydroxyolean-12-en-3-yl O-6-deoxy-α-L-mannopyranosyl-(1→2)-O-β-D-galactopyranosyl-(1→2)-β-D-glucopyranosiduronic acid
  • SCM 3B
  • Soyasaponin bb
  • Soyasaponin B-I
  • Soysaponin I

Work with Soyasaponin I

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 ba114590-20-493 % similar Pulsatilla saponin D68027-15-669 % similar Ginsenoside ro34367-04-966 % similar Kalopanax saponin H128730-82-565 % similar Dipsacoside B33289-85-963 % similar Soyasaponin aa117230-33-863 % similar Hederacoside C14216-03-662 % similar Soyasaponin ab118194-13-162 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook