chempirical

Cholestanone

C27H46OCAS 26264-62-0386.66 g/mol

Open in Covalent MOL file
O
Ketone

Properties

Molecular formula
C27H46O
Molar mass
386.66 g/mol
Exact mass
386.3549 Da
logP
7.68Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
5
Stereocentres
R, S, R, S, R, Sin SMILES atom order

Identifiers

CAS number
26264-62-0
SMILES
C[C@H](CCCC(C)C)C1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4[C@@]3(CCC(=O)C4)C)C
InChIKey
PESKGJQREUXSRR-FFVPDYPRSA-N
InChI
InChI=1S/C27H46O/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/h18-20,22-25H,6-17H2,1-5H3/t19-,20?,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

1 names
  • (8R,9S,10S,13R,14S)-10,13-Dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

Work with Cholestanone

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-Cholestane481-21-066 % similar Dihydrotestosterone521-18-662 % similar Cholestanol80-97-761 % similar 5α-Dihydroprogesterone566-65-459 % similar Androstanedione846-46-855 % similar Androstenone18339-16-753 % similar Mestanolone521-11-953 % similar 6-Ketocholestanol1175-06-052 % similar

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

Same formula

Cholesterol57-88-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook