chempirical

Pristimerin

C30H40O4CAS 1258-84-0464.65 g/mol

Open in Covalent MOL file
OOOOH
AlkeneEsterKetone

Properties

Molecular formula
C30H40O4
Molar mass
464.65 g/mol
Exact mass
464.2927 Da
Melting point
218–219 °C
logP
6.79Crippen estimate
Polar surface area
63.6 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
1
Stereocentres
R, S, S, R, S, Rin 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
1258-84-0
SMILES
COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
InChIKey
JFACETXYABVHFD-WXPPGMDDSA-N
InChI
InChI=1S/C30H40O4/c1-18-19-8-9-22-28(4,20(19)16-21(31)24(18)32)13-15-30(6)23-17-27(3,25(33)34-7)11-10-26(23,2)12-14-29(22,30)5/h8-9,16,23,32H,10-15,17H2,1-7H3/t23-,26-,27-,28+,29-,30+/m1/s1

Weigh it out

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

Names and synonyms

7 names
  • 24,25,26-Trinoroleana-1(10),3,5,7-tetraen-29-oic acid, 3-hydroxy-9,13-dimethyl-2-oxo-, methyl ester, (9β,13α,14β,20α)-
  • 24-Nor-D:A-friedooleana-1(10),3,5,7-tetraen-29-oic acid, 3-hydroxy-2-oxo-, methyl ester
  • D:A-Friedo-24-noroleana-1(10),3,5,7-tetraen-29-oic acid, 3-hydroxy-2-oxo-, methyl ester, (20α)-
  • Celastrol, methyl ester
  • 2-Picenecarboxylic acid, 1,2,3,4,4a,5,6,6a,11,12b,13,14,14a,14b-tetradecahydro-10-hydroxy-2,4a,6a,9,12b,14a-hexamethyl-11-oxo-, methyl ester, [2R-(2α,4aβ,6aβ,12bβ,14aα,14bβ)]-
  • 2-Picenecarboxylic acid, 1,2,3,4,4a,5,6,6a,11,12b,13,14,14a,14b-tetradecahydro-10-hydroxy-2,4a,6a,9,12b,14a-hexamethyl-11-oxo-, methyl ester, (2R,4aS,6aS,12bR,14aS,14bR)-
  • NSC 99281

Work with Pristimerin

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

Celastrol34157-83-079 % similar Demethylzeylasteral107316-88-134 % similar Phytolaccagenin1802-12-632 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook