chempirical

Isoescin ib

C55H86O24CAS 219944-46-41131.27 g/mol

Open in Covalent MOL file
OOOHOOOOHOOHOOHOHOHOHOOHOOHOHHOHOOOHO
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, R, R, S, S, R, R, S, S, S, S, R, S, S, R, S, R, S, S, R, Sin 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
219944-46-4
SMILES
C/C=C(/C)\C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[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)[C@@H]2CC1(C)C)C)O)COC(=O)C)O
InChIKey
YOSIWGSGLDDTHJ-OXPBSUTMSA-N
InChI
InChI=1S/C55H86O24/c1-10-23(2)46(71)79-44-43(68)55(22-72-24(3)59)26(17-50(44,4)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)60)75-49-41(77-48-38(66)36(64)34(62)28(20-57)74-48)39(67)40(42(78-49)45(69)70)76-47-37(65)35(63)33(61)27(19-56)73-47/h10-11,26-44,47-49,56-58,60-68H,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.

Work with Isoescin 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

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.

(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 acid219944-39-5Diastereomer

Similar compounds

Aescin6805-41-088 % 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 acid122168-40-586 % similar Sodium escinate20977-05-366 % similar Soyasaponin ba114590-20-460 % similar Soyasaponin ab118194-13-160 % similar Soyasaponin aa117230-33-859 % similar Soyasaponin I51330-27-957 % similar Araloside A7518-22-151 % similar

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

Same formula

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

Elsewhere

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