16-Dehydropregnenolone

C₂₁H₃₀O₂CAS 1162-53-4314.47 g/mol

Open in Covalent MOL file

Alcohol Alkene Ketone

Properties

Molecular formula: C₂₁H₃₀O₂
Molar mass: 314.47 g/mol
Exact mass: 314.2246 Da
Melting point: 212–214 °C
logP: 4.44Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 1
Stereocentres: S, R, S, R, S, Sin SMILES atom order

Identifiers

CAS number

1162-53-4

SMILES

CC(=O)C1=CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

InChIKey

YLFRRPUBVUAHSR-RRPFGEQOSA-N

InChI

InChI=1S/C21H30O2/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/h4,6,15-16,18-19,23H,5,7-12H2,1-3H3/t15-,16-,18-,19-,20-,21+/m0/s1

Weigh it out

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

Names and synonyms

12 names

Pregna-5,16-dien-20-one, 3-hydroxy-, (3β)-
Pregna-5,16-dien-20-one, 3β-hydroxy-
(3β)-3-Hydroxypregna-5,16-dien-20-one
3β-Hydroxypregna-5,16-dien-20-one
δ16-Pregnenolone
16-Dehydropregnolone
3β-Hydroxy-δ5,16-pregnadien-20-one
3β-Hydroxy-20-oxopregna-5,16-diene
Pregna-5,16-dien-3β-ol-20-one
NSC 15467
Pregnadienolone
(-)-Pregnadienolone

Work with 16-Dehydropregnenolone

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

16-Dehydropregnenolone acetate979-02-268 % similar Dehydroepiandrosterone53-43-065 % similar Pregnenolone145-13-160 % similar 17-Hydroxypregnenolone387-79-159 % similar Androstenediol521-17-558 % similar Pregna-4,16-diene-3,20-dione1096-38-458 % similar Methandriol521-10-857 % similar 16α,17α-Epoxypregnenolone974-23-256 % similar

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

Same formula

Cannabidiol13956-29-1 17-Acetoxy-5α-androsta-2,16-diene50588-42-6 Progesterone57-83-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook