chempirical

Cholestenone

C27H44OCAS 601-57-0384.65 g/mol

Open in Covalent MOL file
O
AlkeneKetone

Properties

Molecular formula
C27H44O
Molar mass
384.65 g/mol
Exact mass
384.3392 Da
Melting point
80 °C
logP
7.60Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
5
Stereocentres
R, R, S, S, R, S, Rin SMILES atom order

Hazards

Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P273, P501

Identifiers

CAS number
601-57-0
SMILES
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey
NYOXRYYXRWJDKP-GYKMGIIDSA-N
InChI
InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25H,6-16H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1

Weigh it out

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

Names and synonyms

11 names
  • Cholest-4-en-3-one
  • δ4-Cholesten-3-one
  • δ4-Cholestenone
  • 3-Oxocholest-4-ene
  • Cholesterone
  • (17β)-17-Octylandrost-4-en-3-one
  • NSC 134926
  • NSC 63000
  • 4-Cholestenone
  • (+)-4-Cholesten-3-one
  • 4-Cholesten-3-one

Reactions

Work with Cholestenone

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

Olesoxime22033-87-072 % similar 3-Oxopregn-4-ene-20-carboxaldehyde24254-01-169 % similar (2S)-2-((8S,9S,10R,13S,14S,17R)-10,13-Dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta(a)phenanthren-17-yl)propanal3986-89-869 % similar (3Alpha)-3-chloro-cholest-4-ene13901-10-568 % similar Epitestosterone481-30-167 % similar Testosterone58-22-067 % similar Testosterone isocaproate15262-86-966 % similar Progesterone57-83-064 % similar

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

Same formula

Tachysterol317592-07-3 7-Dehydrocholesterol434-16-2 Vitamin D367-97-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook