Viaminate

Synopsis, Chemistry

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Also known as: 53839-71-7, Ethyl 4-(3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenamido)benzoate, 4-(carboethoxyphenyl)retinamide, N-(4-(ethoxycarbonyl)phenyl)retinamide, Ethyl 4-[[(2e,4e,6e,8e)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]benzoate, Ue38ree8gq

Molecular Formula

C₂₉H₃₇NO₃

Molecular Weight

447.6 g/mol

InChI Key

VRSMJNVXOITYPE-FSDIUQKZSA-N

FDA UNII

UE38REE8GQ

1 2D Structure

Viaminate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl 4-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]benzoate

2.1.2 InChI

InChI=1S/C29H37NO3/c1-7-33-28(32)24-14-16-25(17-15-24)30-27(31)20-22(3)11-8-10-21(2)13-18-26-23(4)12-9-19-29(26,5)6/h8,10-11,13-18,20H,7,9,12,19H2,1-6H3,(H,30,31)/b11-8+,18-13+,21-10+,22-20+

2.1.3 InChI Key

VRSMJNVXOITYPE-FSDIUQKZSA-N

2.1.4 Canonical SMILES

CCOC(=O)C1=CC=C(C=C1)NC(=O)C=C(C)C=CC=C(C)C=CC2=C(CCCC2(C)C)C

2.1.5 Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)NC(=O)/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(CCCC2(C)C)C

2.2 Other Identifiers

2.2.1 UNII

UE38REE8GQ

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 4-(carboethoxyphenyl)retinamide

2. 4-(ethoxycarbophenyl)retinamide

3. N-(4-ethoxycarbophenyl)retinamide

4. Retinamide Ethyl Benzoate

2.3.2 Depositor-Supplied Synonyms

1. 53839-71-7

2. Ethyl 4-(3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenamido)benzoate

3. 4-(carboethoxyphenyl)retinamide

4. N-(4-(ethoxycarbonyl)phenyl)retinamide

5. Ethyl 4-[[(2e,4e,6e,8e)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]benzoate

6. Ue38ree8gq

7. Retinamide, N-(4-(ethoxycarbonyl)phenyl)-

8. Retinamide, N-[4-(ethoxycarbonyl)phenyl]-

9. 4-(ethoxycarbophenyl)retinamide

10. Retinamide Ethyl Benzoate

11. Brn 2916567

12. N-(4-ethoxycarbophenyl)retinamide

13. Unii-ue38ree8gq

14. Schembl7159291

15. Dtxsid301318689

16. Mfcd01684778

17. Zinc21985881

18. Akos015894826

19. Ac-15391

20. As-13271

21. 4-(carboethoxyphenyl)retinamide [who-dd]

22. 839v717

23. 2699657-53-7

24. Ethyl 4-(((2e,4e,6e,8e)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenoyl)amino)benzoate

25. Ethyl 4-((2e,4e,6e,8e)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-enyl)nona-2,4,6,8-tetraenamido)benzoate

26. Ethyl4-(3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenamido)benzoate

2.4 Create Date

2006-04-28

3 Chemical and Physical Properties

Molecular Formula	C₂₉H₃₇NO₃
Molecular Weight	447.6 g/mol
XLogP3	7.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	9
Exact Mass	447.27734404 g/mol
Monoisotopic Mass	447.27734404 g/mol
Topological Polar Surface Area	55.4 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	846
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	4
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1