chempirical

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

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

Similar compounds

5α-Dihydroprogesterone566-65-464 % similar 3α-Androstanediol1852-53-563 % similar 3β-Androstanediol571-20-063 % 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 3α-Hydroxy-5α-pregnan-20-one516-54-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia