chempirical

11α-Hydroxymexrenone

C24H32O6CAS 192704-56-6416.51 g/mol

Open in Covalent MOL file
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AlcoholAlkeneEsterKetoneLactone

Properties

Molecular formula
C24H32O6
Molar mass
416.51 g/mol
Exact mass
416.2199 Da
logP
2.96Crippen estimate
Polar surface area
89.9 Ų
H-bond donors / acceptors
1 / 6
Rotatable bonds
1
Stereocentres
R, R, S, S, S, R, S, Rin SMILES atom order

Hazards

Not classified as hazardous under GHS by 4 ECHA notifiers. Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
192704-56-6
SMILES
COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@H]2[C@@H]1[C@@H]1CC[C@@]3(CCC(=O)O3)[C@@]1(C)C[C@H]2O
InChIKey
ZYDNRZOTRVTMRC-IIYDDONESA-N
InChI
InChI=1S/C24H32O6/c1-22-7-4-14(25)10-13(22)11-15(21(28)29-3)19-16-5-8-24(9-6-18(27)30-24)23(16,2)12-17(26)20(19)22/h10,15-17,19-20,26H,4-9,11-12H2,1-3H3/t15-,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
  • Pregn-4-ene-7,21-dicarboxylic acid, 11,17-dihydroxy-3-oxo-, γ-lactone, methyl ester, (7α,11α,17α)-
  • 11α,17β-Dihydroxypregn-4-en-3-one 7α,21-dicarboxylic acid γ-lactone methyl ester
  • 11α-Hydroxy-7α-(methoxycarbonyl)-3-oxopregn-4-ene-21,17α-carbolactone

Work with 11α-Hydroxymexrenone

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

(+)-Eplerenone107724-20-962 % similar 11α-Hydroxycanrenone192569-17-859 % similar δ9,11-Eplerenone95716-70-458 % similar Spironolactone52-01-752 % similar Canrenone976-71-647 % similar Psi 352707-13C,D31256490-46-646 % similar Hydrocortisone 17-butyrate13609-67-146 % similar (11α,16α)-16,17-Epoxy-11-hydroxypregn-4-ene-3,20-dione19427-36-242 % similar

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

Same formula

Arenobufagin464-74-4 Methylprednisolone acetate53-36-1 Desonide638-94-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook