Methyl 13-cis-4-Oxoretinoate

C₂₁H₂₈O₃CAS 71748-57-7328.45 g/mol

Open in Covalent MOL file

Alkene Ester Ketone

Properties

Molecular formula: C₂₁H₂₈O₃
Molar mass: 328.45 g/mol
Exact mass: 328.2038 Da
logP: 4.87Crippen estimate
Polar surface area: 43.4 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 5
Double bonds: E, E, E, ZE/Z, in SMILES order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

71748-57-7

SMILES

CC1=C(C(CCC1=O)(C)C)/C=C/C(=C/C=C/C(=C\C(=O)OC)/C)/C

InChIKey

VTSFDGSDUILKPM-ZTXQEUQPSA-N

InChI

InChI=1S/C21H28O3/c1-15(8-7-9-16(2)14-20(23)24-6)10-11-18-17(3)19(22)12-13-21(18,4)5/h7-11,14H,12-13H2,1-6H3/b9-7+,11-10+,15-8+,16-14-

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Names and synonyms

1 names

4-Keto 13-cis-retinoic acid methyl ester

Work with Methyl 13-cis-4-Oxoretinoate

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

Canthaxanthin514-78-374 % similar 4-Oxo-N-(4-hydroxyphenyl)retinamide865536-65-857 % similar Retinyl retinoate15498-86-952 % similar Hydroxypinacolone retinoate893412-73-250 % similar Astaxanthin472-61-747 % similar Retinoic acid302-79-446 % similar Isotretinoin4759-48-246 % similar 9-cis-Retinoic acid5300-03-846 % similar

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

Same formula

16Alpha,17alpha-Epoxyprogesterone1097-51-4 17β-Acetoxyandrosta-1,4-dien-3-one2363-59-9 Pregn-4-ene-3,11,20-trione516-15-4 Nomegestrol58691-88-6

Elsewhere

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