Hydroxypinacolone retinoate

C₂₆H₃₈O₃CAS 893412-73-2398.59 g/mol

Open in Covalent MOL file

Alkene Ester Ketone

Properties

Molecular formula: C₂₆H₃₈O₃
Molar mass: 398.59 g/mol
Exact mass: 398.2821 Da
logP: 6.68Crippen estimate
Polar surface area: 43.4 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 7
Double bonds: E, E, E, EE/Z, in SMILES order

Hazards

Warning

H361 Suspected of damaging fertility or the unborn child100% of notifiers

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

Precautionary statements

P203, P280, P318, P405, P501

Identifiers

CAS number

893412-73-2

SMILES

CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)OCC(=O)C(C)(C)C)/C)/C

InChIKey

XLPLFRLIWKRQFT-XUJYDZMUSA-N

InChI

InChI=1S/C26H38O3/c1-19(14-15-22-21(3)13-10-16-26(22,7)8)11-9-12-20(2)17-24(28)29-18-23(27)25(4,5)6/h9,11-12,14-15,17H,10,13,16,18H2,1-8H3/b12-9+,15-14+,19-11+,20-17+

Weigh it out

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Work with Hydroxypinacolone retinoate

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

(2R)-3,4-Dihydro-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-2H-1-benzopyran-6-yl (±)-retinoate40516-48-149 % similar (2Z)-1-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-buten-1-one23726-92-333 % similar 2,2-Dimethylcyclopentanone4541-32-630 % similar

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

Same formula

Nandrolone cypionate601-63-8

Elsewhere

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