Saponins

C₅₅H₈₆O₂₄CAS 8047-15-21131.27 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, S, S, R, R, S, S, S, S, R, S, S, R, S, R, S, S, Rin SMILES atom order
Double bonds: ZE/Z, in SMILES order

Hazards

Warning

H319 Causes serious eye irritation96.6% of notifiers
H335 May cause respiratory irritation95.7% of notifiers

Aggregated from 235 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264+P265, P271, P280, P304+P340, P305+P351+P338, P319, P337+P317, P403+P233, P405, P501

Identifiers

CAS number

8047-15-2

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(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)C2CC1(C)C)C)O)CO)OC(=O)C

InChIKey

AXNVHPCVMSNXNP-ZELRDNAQSA-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+/m1/s1