(5Alpha)-Androsta-2,16-dien-17-yl acetate

C₂₁H₃₀O₂CAS 50588-42-6314.47 g/mol

Open in Covalent MOL file

Alkene Ester

Properties

Molecular formula: C₂₁H₃₀O₂
Molar mass: 314.47 g/mol
Exact mass: 314.2246 Da
logP: 5.25Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1
Stereocentres: S, R, S, S, S, Sin SMILES atom order

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers
H341 Suspected of causing genetic defects100% of notifiers
H351 Suspected of causing cancer100% of notifiers
H361 Suspected of damaging fertility or the unborn child100% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

50588-42-6

SMILES

CC(=O)OC1=CC[C@H]2[C@@H]3CC[C@H]4CC=CC[C@]4(C)[C@H]3CC[C@]12C

InChIKey

PEPMRHLQYPCJPR-KPKYYQPRSA-N

InChI

InChI=1S/C21H30O2/c1-14(22)23-19-10-9-17-16-8-7-15-6-4-5-12-20(15,2)18(16)11-13-21(17,19)3/h4-5,10,15-18H,6-9,11-13H2,1-3H3/t15-,16+,17+,18+,20+,21+/m1/s1

Weigh it out

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

Names and synonyms

4 names

Androsta-2,16-dien-17-ol, 17-acetate, (5α)-
Androsta-2,16-dien-17-ol, acetate, (5α)-
17-Acetoxy-5α-androsta-2,16-diene
17-Acetoxy-5a-androsta-2,16-diene

Work with (5Alpha)-Androsta-2,16-dien-17-yl acetate

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-Androst-2-en-17-one963-75-760 % similar 3-Acetyloxypregn-16-en-20-one1169-20-650 % similar 3β-Acetoxy-5α-androstan-17-one1239-31-242 % similar (3S,8R,9S,10R,13S,14S)-17-Iodo-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl acetate114611-53-938 % similar Pregnenolone acetate1778-02-538 % similar 16-Dehydropregnenolone acetate979-02-237 % similar Methenolone acetate434-05-937 % similar Androstanedione846-46-836 % similar

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

Same formula

16-Dehydropregnenolone1162-53-4 Cannabidiol13956-29-1 Progesterone57-83-0 3-Hydroxy-5,7-pregnadien-20-one81968-78-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook