chempirical

Pregnenolone acetate

C23H34O3CAS 1778-02-5358.52 g/mol

Open in Covalent MOL file
OOO
AlkeneEsterKetone

Properties

Molecular formula
C23H34O3
Molar mass
358.52 g/mol
Exact mass
358.2508 Da
Melting point
148.5–149.5 °C
logP
5.09Crippen estimate
Polar surface area
43.4 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
2
Stereocentres
S, R, S, S, S, S, Sin SMILES atom order

Identifiers

CAS number
1778-02-5
SMILES
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1
InChIKey
CRRKVZVYZQXICQ-RJJCNJEVSA-N
InChI
InChI=1S/C23H34O3/c1-14(24)19-7-8-20-18-6-5-16-13-17(26-15(2)25)9-11-22(16,3)21(18)10-12-23(19,20)4/h5,17-21H,6-13H2,1-4H3/t17-,18-,19+,20-,21-,22-,23+/m0/s1

Weigh it out

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

Names and synonyms

18 names · show all
  • Pregn-5-en-20-one, 3-(acetyloxy)-, (3β)-
  • Pregn-5-en-20-one, 3β-hydroxy-, acetate
  • (3β)-3-(Acetyloxy)pregn-5-en-20-one
  • 3β-Acetoxy-δ5-pregnen-20-one
  • 3β-Acetoxy-5-pregnen-20-one
  • Antofin
  • Artivis
  • Enescorb
  • Previsone
  • Sharmone
  • 3β-Hydroxypregn-5-en-20-one acetate
  • 5-Pregnen-3β-ol-20-one acetate
  • 3-Hydroxypregn-5-en-20-one acetate
  • Pregenolone acetate
  • Pregnenolone-3-acetate
  • NSC 64827
  • 5-Pregnene-3β-acetoxy-20-one
  • 3β-Pregn-5-enol-20-one acetate

Work with Pregnenolone acetate

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

Pregnenolone145-13-169 % similar (-)-Cholesteryl acetate604-35-368 % similar 3β-Acetoxyandrost-5-en-17-one853-23-666 % similar (3S,8R,9S,10R,13S,14S)-17-Iodo-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl acetate114611-53-964 % similar 16-Dehydropregnenolone acetate979-02-263 % similar (3β,16α)-3-(Acetyloxy)-16,17-epoxypregn-5-en-20-one34209-81-957 % similar Abiraterone acetate154229-18-254 % similar Cholesteryl methyl carbonate15507-52-553 % similar

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

Same formula

3-Acetyloxypregn-16-en-20-one1169-20-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook