Pregna-4,16-diene-3,20-dione

C₂₁H₂₈O₂CAS 1096-38-4312.45 g/mol

Open in Covalent MOL file

Alkene Ketone

Properties

Molecular formula: C₂₁H₂₈O₂
Molar mass: 312.45 g/mol
Exact mass: 312.2089 Da
Melting point: 186 °C
logP: 4.64Crippen estimate
Polar surface area: 34.1 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1
Stereocentres: S, R, R, S, Sin SMILES atom order

Identifiers

CAS number

1096-38-4

SMILES

CC(=O)C1=CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

InChIKey

VRRHHTISESGZFN-RKFFNLMFSA-N

InChI

InChI=1S/C21H28O2/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/h6,12,16,18-19H,4-5,7-11H2,1-3H3/t16-,18-,19-,20-,21+/m0/s1

Weigh it out

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

Names and synonyms

7 names

16-Dehydroprogesterone
NSC 11037
16,17-Didehydroprogesterone
δ16-Progesterone
δ4,16-Pregnadiene-3,20-dione
3,20-Dioxopregna-4,16-diene
NSC 9785

Work with Pregna-4,16-diene-3,20-dione

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

Androstenedione63-05-863 % similar 16-Dehydropregnenolone1162-53-458 % similar Progesterone57-83-055 % similar Epitestosterone481-30-154 % similar Methyltestosterone58-18-454 % similar Testosterone58-22-054 % similar 16-Dehydropregnenolone acetate979-02-254 % similar 17β-Hydroxyprogesterone604-09-153 % similar

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

Same formula

Pregna-4,6-diene-3,20-dione1162-56-7 Dydrogesterone152-62-5 Z-Guggulsterone39025-23-5 Ethisterone434-03-7 Tibolone5630-53-5 Norgestrel6533-00-2 Levonorgestrel797-63-7 Guggulsterone95975-55-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook