3-Acetyloxypregn-16-en-20-one

C₂₃H₃₄O₃CAS 1169-20-6358.52 g/mol

Open in Covalent MOL file

Alkene Ester Ketone

Properties

Molecular formula: C₂₃H₃₄O₃
Molar mass: 358.52 g/mol
Exact mass: 358.2508 Da
logP: 5.09Crippen estimate
Polar surface area: 43.4 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 2
Stereocentres: S, S, S, R, S, S, Sin SMILES atom order

Identifiers

CAS number

1169-20-6

SMILES

CC(=O)C1=CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C

InChIKey

YFMSIVMSEGIVCP-HTVUKHQJSA-N

InChI

InChI=1S/C23H34O3/c1-14(24)19-7-8-20-18-6-5-16-13-17(26-15(2)25)9-11-22(16,3)21(18)10-12-23(19,20)4/h7,16-18,20-21H,5-6,8-13H2,1-4H3/t16-,17-,18-,20-,21-,22-,23+/m0/s1

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

Names and synonyms

1 names

[(3S,5S,8R,9S,10S,13S,14S)-17-Acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

Work with 3-Acetyloxypregn-16-en-20-one

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

3β-Acetoxy-5α-androstan-17-one1239-31-265 % similar 16-Dehydropregnenolone acetate979-02-263 % similar 17-Acetoxy-5α-androsta-2,16-diene50588-42-650 % similar Pregna-4,16-diene-3,20-dione1096-38-447 % 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 acetate114611-53-945 % similar 16-Dehydropregnenolone1162-53-445 % similar (-)-Cholesteryl acetate604-35-343 % similar 3β-Acetoxyandrost-5-en-17-one853-23-642 % similar

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

Same formula

Pregnenolone acetate1778-02-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook