chempirical

Demethylzeylasteral

C29H36O6CAS 107316-88-1480.60 g/mol

Open in Covalent MOL file
OHOOOHOHO
AldehydeAlkeneCarboxylic acidKetonePhenol

Properties

Molecular formula
C29H36O6
Molar mass
480.60 g/mol
Exact mass
480.2512 Da
logP
5.79Crippen estimate
Polar surface area
111.9 Ų
H-bond donors / acceptors
3 / 5
Rotatable bonds
2
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
107316-88-1
SMILES
C[C@@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C4=CC(=O)c5c(cc(O)c(O)c5C=O)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
InChIKey
ZDZSFWLPCFRASW-CPISFEQASA-N
InChI
InChI=1S/C29H36O6/c1-25-6-7-26(2,24(34)35)14-21(25)29(5)11-9-27(3)17-12-19(32)23(33)16(15-30)22(17)18(31)13-20(27)28(29,4)10-8-25/h12-13,15,21,32-33H,6-11,14H2,1-5H3,(H,34,35)/t21-,25-,26-,27+,28-,29+/m1/s1

Weigh it out

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

Names and synonyms

4 names
  • 24,25,26-Trinoroleana-1,3,5(10),7-tetraen-29-oic acid, 2,3-dihydroxy-9,13-dimethyl-6,23-dioxo-, (9β,13α,14β,20α)-
  • D:A-Friedo-24-noroleana-1,3,5(10),7-tetraen-29-oic acid, 2,3-dihydroxy-6,23-dioxo-, (20α)-
  • (9β,13α,14β,20α)-2,3-Dihydroxy-9,13-dimethyl-6,23-dioxo-24,25,26-trinoroleana-1,3,5(10),7-tetraen-29-oic acid
  • TZ 93

Work with Demethylzeylasteral

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

Celastrol34157-83-043 % similar Pristimerin1258-84-034 % similar 18Alpha-glycyrrhetinic acid1449-05-433 % similar Glycyrrhetinic acid471-53-433 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook