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

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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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 Gypsogenin-3-O-glucuronide96553-02-571 % similar Araloside A7518-22-171 % similar Hederacolchiside A1106577-39-368 % similar Oleanolic acid508-02-168 % similar Scabioside C17233-22-666 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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