chempirical

Chikusetsusaponin IVa

C42H66O14CAS 51415-02-2794.98 g/mol

Open in Covalent MOL file
OOOHOHOOHOHOOOOHOHHOHO
AcetalAlcoholAlkeneCarboxylic acidEsterEther

Properties

Molecular formula
C42H66O14
Molar mass
794.98 g/mol
Exact mass
794.4453 Da
Melting point
197–199 °C (decomposes)
logP
2.41Crippen estimate
Polar surface area
232.9 Ų
H-bond donors / acceptors
8 / 13
Rotatable bonds
6
Stereocentres
S, S, R, S, S, R, S, R, R, S, R, S, S, S, R, R, R, Sin SMILES atom 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
51415-02-2
SMILES
CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey
YOSRLTNUOCHBEA-SGVKAIFKSA-N
InChI
InChI=1S/C42H66O14/c1-37(2)14-16-42(36(52)56-34-30(48)27(45)26(44)22(19-43)53-34)17-15-40(6)20(21(42)18-37)8-9-24-39(5)12-11-25(38(3,4)23(39)10-13-41(24,40)7)54-35-31(49)28(46)29(47)32(55-35)33(50)51/h8,21-32,34-35,43-49H,9-19H2,1-7H3,(H,50,51)/t21-,22+,23-,24+,25-,26+,27-,28-,29-,30+,31+,32-,34-,35+,39-,40+,41+,42-/m0/s1

Weigh it out

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

Names and synonyms

10 names
  • β-D-Glucopyranosiduronic acid, (3β)-28-(β-D-glucopyranosyloxy)-28-oxoolean-12-en-3-yl
  • Oleanane, β-D-glucopyranosiduronic acid deriv.
  • (3β)-28-(β-D-Glucopyranosyloxy)-28-oxoolean-12-en-3-yl β-D-glucopyranosiduronic acid
  • Calenduloside F
  • Silphioside G
  • Momordin IIb
  • Oleanolic acid 3-O-[β-D-glucuronopyranosyl]-28-O-β-D-glucopyranoside
  • 3-O-β-D-Glucuronopyranosyl)oleanolic acid 28-O-β-D-glucopyranoside
  • Chikusetsusaponin
  • 3-O-β-D-Glucuronopyranosyloleanolic acid 28-O-β-D-glucopyranoside

Work with Chikusetsusaponin IVa

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

Similar compounds

Ginsenoside ro34367-04-994 % similar Araloside A7518-22-192 % similar Calenduloside E26020-14-477 % similar Raddeanoside R8124961-61-169 % similar Hederasaponin B36284-77-269 % similar Asperosaponin VI39524-08-869 % similar Eclalbasaponin II78285-90-267 % similar Hederacolchiside A1106577-39-366 % similar

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

Same formula

(3Beta,5alpha,11alpha,12beta,14beta,17alpha)-12-(acetyloxy)-3-[[2,6-dideoxy-4-O-(6-deoxy-3-O-methyl-beta-D-allopyranosyl)-3-O-methyl-beta-D-arabinohexopyranosyl]oxy]-8,14-epoxy-11-(2-methyl-1-oxobutoxy)pregnan-20-one191729-45-0

Elsewhere

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