chempirical

Aescin

C110H172O48CAS 6805-41-02262.54 g/mol

Open in Covalent MOL file
OOOHOOOOHOOHOOHOHOHOHOOHOOHOHHOHOOHOOOOOHOOOOHOOHOOHOHOHOHOOHOOHOHHOHOOHOO
AcetalAlcoholAlkeneCarboxylic acidEsterEther

Properties

Molecular formula
C110H172O48
Molar mass
2262.54 g/mol
Exact mass
2261.1018 Da
Melting point
200–210 °C (decomposes)
logP
-2.64Crippen estimate
Polar surface area
776.1 Ų
H-bond donors / acceptors
26 / 46
Rotatable bonds
28
Stereocentres
R, R, R, R, S, R, R, S, R, R, S, S, S, S, R, S, S, R, S, R, S, S, R, R, R, R, R, S, R, R, S, R, R, S, S, S, S, R, S, S, R, S, R, S, S, Rin SMILES atom order
Double bonds
E, 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
6805-41-0
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(CCC([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.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(CCC([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
YFESOSRPNPYODN-RSMWSHJLSA-N
InChI
InChI=1S/2C55H86O24/c2*1-10-23(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/h2*10-11,26-44,47-49,56-59,61-68H,12-22H2,1-9H3,(H,69,70)/b23-10+;23-10-/t2*26?,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+/m11/s1

Weigh it out

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

Names and synonyms

12 names
  • Escin
  • Escigenin, 3-(4-O-β-D-glucopyranosyl-2-O-β-D-xylopyranosyl-β-D-glucopyranuronoside), 3-hydroxy-2-methylbutyrate, acetate
  • Oleanane, escin deriv.
  • 3,5-Epoxypicene, escin deriv.
  • Ba 2672
  • β-Escinic acid
  • Aescusan
  • Aescine
  • Escusan
  • Eskuzan
  • Venocin
  • Flebostasin retard

Work with Aescin

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.

Escin ib26339-90-2Stereoisomer Aescin ia(sh)123748-68-5Stereoisomer Saponins8047-15-2Stereoisomer

Similar compounds

(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 acid219944-39-588 % similar Isoescin ib219944-46-488 % similar (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

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

Elsewhere

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