chempirical

Soyasaponin aa

C64H100O31CAS 117230-33-81365.47 g/mol

Open in Covalent MOL file
OOOOOOHOHOOOOHOOHOHOOOHOHOHOOOHOHHOHOOHOHOOOO
AcetalAlcoholAlkeneCarboxylic acidEsterEther

Properties

Molecular formula
C64H100O31
Molar mass
1365.47 g/mol
Exact mass
1364.6249 Da
logP
-2.71Crippen estimate
Polar surface area
471.5 Ų
H-bond donors / acceptors
14 / 30
Rotatable bonds
17
Stereocentres
S, R, S, S, R, S, S, R, S, R, R, S, R, S, S, S, R, S, R, R, S, R, S, R, S, S, R, S, R, R, S, R, S, 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
117230-33-8
SMILES
CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@H](O)C(C)(C)C[C@H]4C5=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]5(C)CC[C@@]34C)OC[C@@H]2O)OC[C@H]1OC(C)=O
InChIKey
KBGJRGWLUHSDLW-HCOXMXEYSA-N
InChI
InChI=1S/C64H100O31/c1-25(68)85-33-23-84-56(50(87-27(3)70)46(33)86-26(2)69)91-45-30(71)22-83-54(44(45)79)95-52-51(80)59(4,5)19-29-28-11-12-35-61(7)15-14-36(62(8,24-67)34(61)13-16-64(35,10)63(28,9)18-17-60(29,52)6)90-58-49(42(77)41(76)47(92-58)53(81)82)94-57-48(40(75)38(73)32(21-66)89-57)93-55-43(78)39(74)37(72)31(20-65)88-55/h11,29-52,54-58,65-67,71-80H,12-24H2,1-10H3,(H,81,82)/t29-,30-,31+,32+,33+,34+,35+,36-,37+,38-,39-,40-,41-,42-,43+,44+,45-,46-,47-,48+,49+,50+,51-,52+,54-,55-,56-,57-,58+,60+,61-,62+,63+,64+/m0/s1

Weigh it out

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

Names and synonyms

3 names
  • β-D-Glucopyranosiduronic acid, (3β,4β,21β,22β)-21,23-dihydroxy-22-[[3-O-(2,3,4-tri-O-acetyl-β-D-xylopyranosyl)-α-L-arabinopyranosyl]oxy]olean-12-en-3-yl O-β-D-glucopyranosyl-(1→2)-O-β-D-galactopyranosyl-(1→2)-
  • (3β,4β,21β,22β)-21,23-Dihydroxy-22-[[3-O-(2,3,4-tri-O-acetyl-β-D-xylopyranosyl)-α-L-arabinopyranosyl]oxy]olean-12-en-3-yl O-β-D-glucopyranosyl-(1→2)-O-β-D-galactopyranosyl-(1→2)-β-D-glucopyranosiduronic acid
  • SoyasaponinAA

Work with Soyasaponin aa

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 ab118194-13-192 % similar Soyasaponin ba114590-20-466 % similar Soyasaponin I51330-27-963 % similar Sodium escinate20977-05-363 % similar (3Beta,4beta,16alpha,21beta,22alpha)-28-(acetyloxy)-16,22,23-trihydroxy-21-[[(2E)-2-methyl-1-oxo-2-buten-1-yl]oxy]olean-12-en-3-yl O-beta-D-glucopyranosyl-(1-2)-O-[beta-D-glucopyranosyl-(1-4)]-beta-D-glucopyranosiduronic acid219944-39-559 % similar Isoescin ib219944-46-459 % similar Aescin ia(sh)123748-68-558 % similar Escin ib26339-90-258 % similar

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

Elsewhere

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