chempirical

Eclalbasaponin ii

C36H58O9CAS 78285-90-2634.85 g/mol

Open in Covalent MOL file
OHOHOOOOHOHHOHO
AcetalAlcoholAlkeneCarboxylic acidEther

Properties

Molecular formula
C36H58O9
Molar mass
634.85 g/mol
Exact mass
634.4081 Da
logP
4.03Crippen estimate
Polar surface area
156.9 Ų
H-bond donors / acceptors
6 / 8
Rotatable bonds
4
Stereocentres
R, R, S, R, R, S, R, R, S, S, R, R, R, Sin SMILES atom order

Identifiers

CAS number
78285-90-2
SMILES
CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey
WYDPEADEZMZKNM-ZBKPBKBGSA-N
InChI
InChI=1S/C36H58O9/c1-31(2)14-15-36(30(42)43)20(16-31)19-8-9-23-33(5)12-11-25(45-29-28(41)27(40)26(39)21(18-37)44-29)32(3,4)22(33)10-13-34(23,6)35(19,7)17-24(36)38/h8,20-29,37-41H,9-18H2,1-7H3,(H,42,43)/t20-,21+,22-,23+,24+,25-,26+,27-,28+,29-,33-,34+,35+,36+/m0/s1

Weigh it out

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

Names and synonyms

4 names
  • Olean-12-en-28-oic acid, 3-(β-D-glucopyranosyloxy)-16-hydroxy-, (3β,16α)-
  • (3β,16α)-3-(β-D-Glucopyranosyloxy)-16-hydroxyolean-12-en-28-oic acid
  • Ecliptasaponin A
  • Echinocystic acid-3-O-glucoside

Work with Eclalbasaponin ii

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

Echinocystic acid510-30-570 % similar Hederacolchiside A1106577-39-367 % similar Chikusetsusaponin iva51415-02-267 % similar Calenduloside E26020-14-465 % similar Araloside A7518-22-165 % similar Raddeanin A89412-79-364 % similar Ginsenoside ro34367-04-963 % similar Quillaic acid631-01-661 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook