chempirical

Saponins

C55H86O24CAS 8047-15-21131.27 g/mol

Open in Covalent MOL file
OOOHOOOOHOOHOOHOHOHOHOOHOOHOHHOHOOHOO
AcetalAlcoholAlkeneCarboxylic acidEsterEther

Properties

Molecular formula
C55H86O24
Molar mass
1131.27 g/mol
Exact mass
1130.5509 Da
logP
-1.32Crippen estimate
Polar surface area
388.0 Ų
H-bond donors / acceptors
13 / 23
Rotatable bonds
14
Stereocentres
R, R, R, R, S, R, R, S, S, R, R, S, S, S, S, R, S, S, R, S, R, S, S, Rin SMILES atom order
Double bonds
ZE/Z, in SMILES 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
8047-15-2
SMILES
C/C=C(/C)\C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C2CC1(C)C)C)O)CO)OC(=O)C
InChIKey
AXNVHPCVMSNXNP-ZELRDNAQSA-N
InChI
InChI=1S/C55H86O24/c1-10-23(2)46(71)79-43-44(72-24(3)60)55(22-59)26(17-50(43,4)5)25-11-12-30-51(6)15-14-32(52(7,21-58)29(51)13-16-53(30,8)54(25,9)18-31(55)61)75-49-41(77-48-38(67)36(65)34(63)28(20-57)74-48)39(68)40(42(78-49)45(69)70)76-47-37(66)35(64)33(62)27(19-56)73-47/h10-11,26-44,47-49,56-59,61-68H,12-22H2,1-9H3,(H,69,70)/b23-10-/t26?,27-,28-,29?,30?,31-,32+,33-,34-,35+,36+,37-,38-,39+,40+,41-,42+,43+,44+,47+,48+,49-,51+,52-,53-,54-,55+/m1/s1

Weigh it out

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

Names and synonyms

7 names
  • Saponin
  • Sapogenins, glycosides
  • Saponosides
  • Glycosides, sapogenin
  • 5PD-Lytic
  • Saponin andean QDP ultra organic
  • HD 1907

Work with Saponins

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Aescin6805-41-0Stereoisomer Escin ib26339-90-2Stereoisomer Aescin ia(sh)123748-68-5Stereoisomer

Similar compounds

(3β,4α,16β,21β,22α)-28-(Acetyloxy)-16,22,23-trihydroxy-21-[[(2E)-2-methyl-1-oxo-2-buten-1-yl]oxy]olean-12-en-3-yl β-D-glucopyranosiduronic acid122168-40-575 % similar Soyasaponin ba114590-20-462 % similar Sodium escinate20977-05-361 % similar Soyasaponin I51330-27-959 % similar Soyasaponin aa117230-33-858 % similar Soyasaponin ab118194-13-157 % similar Araloside A7518-22-151 % similar Ginsenoside ro34367-04-950 % similar

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

Same formula

(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 acid219944-39-5 Isoescin ib219944-46-4

Elsewhere

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