chempirical

Arenobufagin

C24H32O6CAS 464-74-4416.51 g/mol

Open in Covalent MOL file
OHOHOOOOH
AlcoholKetone

Properties

Molecular formula
C24H32O6
Molar mass
416.51 g/mol
Exact mass
416.2199 Da
Melting point
220 °C
logP
2.39Crippen estimate
Polar surface area
108.0 Ų
H-bond donors / acceptors
3 / 6
Rotatable bonds
1
Stereocentres
S, S, R, R, S, S, R, R, Sin 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
464-74-4
SMILES
C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2[C@H](O)C(=O)[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O
InChIKey
JGDCRWYOMWSTFC-AZGSIFHYSA-N
InChI
InChI=1S/C24H32O6/c1-22-9-7-15(25)11-14(22)4-5-17-19(22)20(27)21(28)23(2)16(8-10-24(17,23)29)13-3-6-18(26)30-12-13/h3,6,12,14-17,19-20,25,27,29H,4-5,7-11H2,1-2H3/t14-,15+,16-,17-,19-,20+,22+,23+,24+/m1/s1

Weigh it out

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

Names and synonyms

3 names
  • Bufa-20,22-dienolide, 3,11,14-trihydroxy-12-oxo-, (3β,5β,11α)-
  • 5β-Bufa-20,22-dienolide, 3β,11α,14-trihydroxy-12-oxo-
  • (3β,5β,11α)-3,11,14-Trihydroxy-12-oxobufa-20,22-dienolide

Work with Arenobufagin

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

Gamabufotalin465-11-267 % similar Bufalin465-21-464 % similar Resibufogenin465-39-452 % similar Bufotalin471-95-451 % similar Cinobufagin470-37-147 % similar Telocinobufagin472-26-446 % similar Digitoxigenin143-62-439 % similar Digoxigenin1672-46-437 % similar

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

Same formula

11α-Hydroxymexrenone192704-56-6 Methylprednisolone acetate53-36-1 Desonide638-94-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia