Isopregnanolone

C21H34O2CAS 516-55-2318.50 g/mol

Open in Covalent MOL file
OOH
AlcoholKetone

Properties

Molecular formula
C21H34O2
Molar mass
318.50 g/mol
Exact mass
318.2559 Da
Density
1.1 g/mL
Melting point
194.5 °C
logP
4.60Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
1
Stereocentres
S, S, R, S, S, S, S, 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
516-55-2
SMILES
CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey
AURFZBICLPNKBZ-FZCSVUEKSA-N
InChI
InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15-,16-,17+,18-,19-,20-,21+/m0/s1

Weigh it out

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

Names and synonyms

20 names · show all
  • Pregnan-20-one, 3-hydroxy-, (3β,5α)-
  • 5α-Pregnan-20-one, 3β-hydroxy-
  • (3β,5α)-3-Hydroxypregnan-20-one
  • Allopregnan-3β-ol-20-one
  • 3β,5α-Pregnanolone
  • 3β-Hydroxy-5α-tetrahydroprogesterone
  • Allopregnanolone
  • 3β-Hydroxy-5α,17β-pregnan-20-one
  • 3β-Hydroxy-5α-pregnan-20-one
  • 5α-Pregnane-3β-ol-20-one
  • 5α-Dihydropregnenolone
  • U 0949
  • 3β-Allopregnanolone
  • 3β-Hydroxy-5α-dihydroprogesterone
  • 3-Deoxo-3β-hydroxy-5α-dihydroprogesterone
  • NSC 97078
  • Epiallopregnanolone
  • Isoallopregnanolone
  • Sepranolone
  • UC 1010

Work with Isopregnanolone

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

3α-Hydroxy-5α-pregnan-20-one516-54-1Diastereomer

Similar compounds

5Alpha-Dihydroprogesterone566-65-464 % similar 3α-Androstanediol1852-53-563 % similar 5Alpha-Androstane-3beta,17beta-diol571-20-063 % similar Lithocholic acid434-13-961 % similar Epiandrosterone481-29-860 % similar Androsterone53-41-860 % similar Etiocholanolone53-42-960 % similar Pregnenolone145-13-156 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Methasterone3381-88-2 Benzenepentadecanoic acid40228-93-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia