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Isotretinoin-d5

CAT: 1596-AR-T02889-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-T02889-01Size:10 Units
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CAS Number
78996-15-3
Synonyms
13-cis-Retinoic Acid-d5; 3,7-Dimethyl-9- (2,6,6-trimethyl-1-cyclohexen-1-yl) -2Z,4E,6E,8E-nonatetranenoic Acid-d5; Isotretinoin-d5; 13-cis-Vitamin A Acid-d5; Accutane-d5; Isotretinoin-d5; Isotrex-d5; IsotrexGel-d5; Neovitamin A Acid-d5; Ro 4-3780-d5; Roaccutan-d5; Roaccutane-d5
Molecular Formula
C20H23D5O2
Molecular Weight
305.47
API Name
Tretinoin

Chemical Information

Isotretinoin-d5
CAS Number78996-15-3
PubChem CID46782872
IUPAC Name(2Z,4E,6E,8E)-9-[3,3-dideuterio-6,6-dimethyl-2-(trideuteriomethyl)cyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid
Molecular FormulaC20H28O2
Molecular Weight305.5
XLogP6.3
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
Heavy Atom Count22
Formal Charge0
Complexity567
SMILES
[2H]C1(CCC(C(=C1C([2H])([2H])[2H])/C=C/C(=C/C=C/C(=C\C(=O)O)/C)/C)(C)C)[2H]
InChI
InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14-/i3D3,10D2
InChIKey
SHGAZHPCJJPHSC-UTAVKCRPSA-N
Chemical Structure
2D Structure
2D structure of Isotretinoin-d5
CAS: 78996-15-3
CID: 46782872
Formula: C20H28O2
MW: 305.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight305.5
XLogP36.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
Exact Mass305.240313861
Monoisotopic Mass305.240313861
Topological Polar Surface Area37.3 Ų
Heavy Atom Count22
Formal Charge0
Complexity567
Isotope Atom Count5
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count4
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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A10485-250Isotretinoin 250mg
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