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Also known as: Jn7w3m3oi7, Vitamin a acetate c20-d3

Molecular Formula

C₂₂H₃₂O₂

Molecular Weight

331.5 g/mol

InChI Key

QGNJRVVDBSJHIZ-QJZZLBIKSA-N

FDA UNII

JN7W3M3OI7

1 2D Structure

ALK-001

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2E,4E,6E,8E)-7-methyl-3-(trideuteriomethyl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] acetate

2.1.2 InChI

InChI=1S/C22H32O2/c1-17(9-7-10-18(2)14-16-24-20(4)23)12-13-21-19(3)11-8-15-22(21,5)6/h7,9-10,12-14H,8,11,15-16H2,1-6H3/b10-7+,13-12+,17-9+,18-14+/i2D3

2.1.3 InChI Key

QGNJRVVDBSJHIZ-QJZZLBIKSA-N

2.1.4 Canonical SMILES

CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCOC(=O)C)C)C

2.1.5 Isomeric SMILES

[2H]C([2H])([2H])/C(=C\COC(=O)C)/C=C/C=C(\C)/C=C/C1=C(CCCC1(C)C)C

2.2 Other Identifiers

2.2.1 UNII

JN7W3M3OI7

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Jn7w3m3oi7

2. Vitamin A Acetate C20-d3

2.4 Create Date

2017-04-27

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₃₂O₂
Molecular Weight	331.5 g/mol
XLogP3	6.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	7
Exact Mass	331.259060497 g/mol
Monoisotopic Mass	331.259060497 g/mol
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	596
Isotope Atom Count	3
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