chempirical

Escin ib

C55H86O24CAS 26339-90-21131.27 g/mol

Open in Covalent MOL file
OOOOOHHOOOOHOOOOHOHOHHOOHOOOHOHOHOHOH
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, R, S, S, S, R, S, S, R, S, R, S, R, S, S, R, S, R, R, Sin SMILES atom order
Double bonds
ZE/Z, in SMILES order

Identifiers

CAS number
26339-90-2
SMILES
C/C=C(/C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@]2(CO)[C@H](O)C[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]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[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]2CC1(C)C
InChIKey
AXNVHPCVMSNXNP-OXPBSUTMSA-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-/m0/s1

Weigh it out

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

Names and synonyms

7 names
  • β-D-Glucopyranosiduronic acid, (3β,4β,16α,21β,22α)-22-(acetyloxy)-16,23,28-trihydroxy-21-[[(2Z)-2-methyl-1-oxo-2-buten-1-yl]oxy]olean-12-en-3-yl O-β-D-glucopyranosyl-(1→2)-O-[β-D-glucopyranosyl-(1→4)]-
  • Olean-12-ene-16α,21β,22α,24,28-pentol, 3β-[(O-β-D-glucopyranosyl-(1→2)-O-[β-D-glucopyranosyl-(1→4)]-β-D-glucopyranuronosyl)oxy]-, 22-acetate 21-((Z)-2-methylcrotonate)
  • β-D-Glucopyranosiduronic acid, [3β,4β,16α,21β(Z),22α]-22-(acetyloxy)-16,23,28-trihydroxy-21-[(2-methyl-1-oxo-2-butenyl)oxy]olean-12-en-3-yl O-β-D-glucopyranosyl-(1→2)-O-[β-D-glucopyranosyl-(1→4)]-
  • β-D-Glucopyranosiduronic acid, (3β,4β,16α,21β,22α)-22-(acetyloxy)-16,23,28-trihydroxy-21-[[(2Z)-2-methyl-1-oxo-2-butenyl]oxy]olean-12-en-3-yl O-β-D-glucopyranosyl-(1→2)-O-[β-D-glucopyranosyl-(1→4)]-
  • Oleanane, β-D-glucopyranosiduronic acid deriv.
  • (3β,4β,16α,21β,22α)-22-(Acetyloxy)-16,23,28-trihydroxy-21-[[(2Z)-2-methyl-1-oxo-2-buten-1-yl]oxy]olean-12-en-3-yl O-β-D-glucopyranosyl-(1→2)-O-[β-D-glucopyranosyl-(1→4)]-β-D-glucopyranosiduronic acid
  • Aescin B

Work with Escin ib

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

(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 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 Eclalbasaponin ii78285-90-248 % similar

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

Same formula

Aescin ia(sh)123748-68-5

Elsewhere

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