chempirical

Calenduloside E

C36H56O9CAS 26020-14-4632.83 g/mol

Open in Covalent MOL file
OHOOOOOHOHHOHO
AcetalAlcoholAlkeneCarboxylic acidEther

Properties

Molecular formula
C36H56O9
Molar mass
632.83 g/mol
Exact mass
632.3924 Da
Melting point
243–245 °C (decomposes)
logP
5.15Crippen estimate
Polar surface area
153.8 Ų
H-bond donors / acceptors
5 / 7
Rotatable bonds
4
Stereocentres
S, S, R, R, S, R, S, S, S, R, R, R, Sin SMILES atom order

Identifiers

CAS number
26020-14-4
SMILES
CC1(C)CC[C@]2(C(=O)O)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
IUCHKMAZAWJNBJ-RCYXVVTDSA-N
InChI
InChI=1S/C36H56O9/c1-31(2)14-16-36(30(42)43)17-15-34(6)19(20(36)18-31)8-9-22-33(5)12-11-23(32(3,4)21(33)10-13-35(22,34)7)44-29-26(39)24(37)25(38)27(45-29)28(40)41/h8,20-27,29,37-39H,9-18H2,1-7H3,(H,40,41)(H,42,43)/t20-,21-,22+,23-,24-,25-,26+,27-,29+,33-,34+,35+,36-/m0/s1

Weigh it out

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

Names and synonyms

16 names · show all
  • β-D-Glucopyranosiduronic acid, (3β)-17-carboxy-28-norolean-12-en-3-yl
  • Olean-12-en-28-oic acid, 3β-(β-D-glucopyranuronosyloxy)-
  • Glucopyranosiduronic acid, 3β-hydroxyolean-12-en-28-oic acid, β-D-
  • 28-Noroleanane, β-D-glucopyranosiduronic acid deriv.
  • (3β)-17-Carboxy-28-norolean-12-en-3-yl β-D-glucopyranosiduronic acid
  • Oleanolic acid 3-O-β-D-glucuronopyranoside
  • Silphioside F
  • Polysciasaponin P7
  • Momordin ib
  • Oleanolic acid 3-O-glucuronide
  • 3-O-(β-D-Glucopyranuronosyl)oleanolic acid
  • Glycoside st-E
  • 28-Desglucosylchikusetsusaponin IVa
  • 3β-Hydroxyolean-12-en-28-oic acid 3-O-β-D-glucuronide
  • Scheffleraside I
  • 3-O-β-D-Glucuronopyranosyloleanolic acid

Work with Calenduloside E

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

Chikusetsusaponin iva51415-02-277 % similar Ginsenoside ro34367-04-973 % similar Oleanolic acid acetate4339-72-471 % similar Araloside A7518-22-171 % similar Hederacolchiside A1106577-39-368 % similar Oleanolic acid508-02-168 % similar Raddeanin A89412-79-365 % similar Eclalbasaponin ii78285-90-265 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook