Aescin ia(sh)

C₅₅H₈₆O₂₄CAS 123748-68-51131.27 g/mol

Open in Covalent MOL file

Acetal Alcohol Alkene Carboxylic acid Ester Ether

Properties

Molecular formula: C₅₅H₈₆O₂₄
Molar mass: 1131.27 g/mol
Exact mass: 1130.5509 Da
logP: -1.32Crippen estimate
Polar surface area: 388.0 Å²
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: EE/Z, in SMILES order

Hazards

Warning

H302+H332 Harmful if swallowed or if inhaled50% of notifiers
H302 Harmful if swallowed100% of notifiers
H332 Harmful if inhaled100% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P270, P271, P301+P317, P304+P340, P317, P330, P501

Identifiers

CAS number

123748-68-5

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)CO)OC(=O)C

InChIKey

AXNVHPCVMSNXNP-IVKVKCDBSA-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

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Names and synonyms

1 names

Escin ia

Work with Aescin ia(sh)

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 ib26339-90-2Diastereomer Aescin6805-41-0Stereoisomer Saponins8047-15-2Stereoisomer

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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