(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 acid
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
- EE/Z, in SMILES order
Hazards
Warning
- H302+H332 Harmful if swallowed or if inhaled100% of notifiers
- H302 Harmful if swallowed100% of notifiers
- H332 Harmful if inhaled100% of notifiers
Aggregated from the 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
219944-39-5SMILES
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)OInChIKey
YOSIWGSGLDDTHJ-IVKVKCDBSA-NInChI
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/s1Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
1 names
- Isoescin IA
Work with (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 acid
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.
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.