21-(Acetyloxy)-17-hydroxypregn-4-ene-3,20-dione

C₂₃H₃₂O₅CAS 640-87-9388.50 g/mol

Open in Covalent MOL file

Alcohol Alkene Ester Ketone

Properties

Molecular formula: C₂₃H₃₂O₅
Molar mass: 388.50 g/mol
Exact mass: 388.2250 Da
Density: 1.4 g/mL
Melting point: 235–238 °C
logP: 3.38Crippen estimate
Polar surface area: 80.7 Å²
H-bond donors / acceptors: 1 / 5
Rotatable bonds: 3
Stereocentres: R, S, R, R, S, Sin SMILES atom order

Hazards

Warning

H361 Suspected of damaging fertility or the unborn child100% of notifiers
H411 Toxic to aquatic life with long lasting effects100% of notifiers

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

Precautionary statements

P203, P273, P280, P318, P391, P405, P501

Identifiers

CAS number

640-87-9

SMILES

CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C

InChIKey

HPAKILCZTKWIFK-JZTHCNPZSA-N

InChI

InChI=1S/C23H32O5/c1-14(24)28-13-20(26)23(27)11-8-19-17-5-4-15-12-16(25)6-9-21(15,2)18(17)7-10-22(19,23)3/h12,17-19,27H,4-11,13H2,1-3H3/t17-,18+,19+,21+,22+,23+/m1/s1

Weigh it out

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

Names and synonyms

17 names · show all

Pregn-4-ene-3,20-dione, 21-(acetyloxy)-17-hydroxy-
Pregn-4-ene-3,20-dione, 17,21-dihydroxy-, 21-acetate
Corticosterone, 11-deoxy-17-hydroxy-, 21-acetate
Reichstein-S-acetate
Reichstein's substance S acetate
Reichstein's substance S 21-acetate
21-Acetoxy-17-hydroxypregn-4-ene-3,20-dione
4-Pregnene-17α,21-diol-3,20-dione 21-acetate
17,21-Dihydroxypregn-4-ene-3,20-dione 21-acetate
17α-Hydroxy-11-deoxycorticosterone-21-acetate
Reichstein substance S 21-acetate
17-Hydroxy-21-acetoxyprogesterone
11-Deoxycortisol 21-acetate
Cortodoxon 21-acetate
21-Acetoxy-17α-hydroxyprogesterone
NSC 81196
Cortexolone 21-acetate

Work with 21-(Acetyloxy)-17-hydroxypregn-4-ene-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

Biocort acetate50-04-478 % similar Hydrocortisone acetate50-03-376 % similar 11-Deoxycortisol152-58-973 % similar 17β-Hydroxyprogesterone604-09-170 % similar 17α-Hydroxyprogesterone68-96-270 % similar 17-Acetoxyisopregn-4-ene-3,20-dione17308-02-063 % similar Progesterone acetate302-23-863 % similar Methyltestosterone58-18-461 % similar

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

Same formula

Corticosterone acetate1173-26-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook