(2S)-2-((8S,9S,10R,13S,14S,17R)-10,13-Dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta(a)phenanthren-17-yl)propanal

C₂₂H₃₂O₂CAS 3986-89-8328.50 g/mol

Open in Covalent MOL file

Aldehyde Alkene Ketone

Properties

Molecular formula: C₂₂H₃₂O₂
Molar mass: 328.50 g/mol
Exact mass: 328.2402 Da
logP: 4.97Crippen estimate
Polar surface area: 34.1 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 2
Stereocentres: S, R, S, S, S, S, Rin SMILES atom order

Hazards

Danger

H351 Suspected of causing cancer100% of notifiers
H360 May damage fertility or the unborn child100% of notifiers
H362 May cause harm to breast-fed children100% of notifiers

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

Precautionary statements

P203, P260, P263, P264, P270, P280, P318, P405, P501

Identifiers

CAS number

3986-89-8

SMILES

C[C@H](C=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C

InChIKey

XVPJEGGIGJLDQK-HOFZUOGSSA-N

InChI

InChI=1S/C22H32O2/c1-14(13-23)18-6-7-19-17-5-4-15-12-16(24)8-10-21(15,2)20(17)9-11-22(18,19)3/h12-14,17-20H,4-11H2,1-3H3/t14-,17+,18-,19+,20+,21+,22-/m1/s1

Weigh it out

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

Names and synonyms

1 names

Bisnorcholenaldehyde

Work with (2S)-2-((8S,9S,10R,13S,14S,17R)-10,13-Dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta(a)phenanthren-17-yl)propanal

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

3-Oxopregn-4-ene-20-carboxaldehyde24254-01-1Stereoisomer

Similar compounds

Cholestenone601-57-069 % similar Epitestosterone481-30-168 % similar Testosterone58-22-068 % similar Progesterone57-83-065 % similar (17Beta)-3-Oxoandrost-4-ene-17-carboxylic acid302-97-664 % similar Testosterone 17-acetate1045-69-862 % similar Methyl (17β)-3-oxoandrost-4-ene-17-carboxylate2681-55-262 % similar 11-Deoxycorticosterone64-85-762 % similar

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

Same formula

Retinyl acetate127-47-9 4,7,10,13,16,19-Docosahexaenoic acid2091-24-9 Docosahexaenoic acid25167-62-8 Promestriene39219-28-8 Docosahexaenoic acid6217-54-5

Elsewhere

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