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9-cis-Retinoic acid

CAT: 0926-FR11993-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-FR11993-01Size:5 mg
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CAS Number
5300-03-8
Synonyms
Alitretinoin
MDL Number
MFCD00270072
Smiles
C\C (=C\C=C\C (=C\C (=O) O) \C) \C=C\C1=C (C) CCCC1 (C) C
Molecular Formula
C20H28O2
Molecular Weight
300.44 g/mol
Controlled
No

Chemical Information

9-Cis-Retinoic Acid

9-cis-retinoic acid is a retinoic acid in which the exocyclic double bonds have 7E,9Z,11E,13E geometry. It has a role as a metabolite, an antineoplastic agent, a keratolytic drug and a retinoid X receptor agonist. It is a conjugate acid of a 9-cis-retinoate.

CAS Number5300-03-8
PubChem CID449171
IUPAC Name(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid
Molecular FormulaC20H28O2
Molecular Weight300.4
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
CC1=C(C(CCC1)(C)C)/C=C/C(=C\C=C\C(=C\C(=O)O)\C)/C
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+
InChIKey
SHGAZHPCJJPHSC-ZVCIMWCZSA-N
Chemical Structure
2D Structure
2D structure of 9-Cis-Retinoic Acid
CAS: 5300-03-8
CID: 449171
Formula: C20H28O2
MW: 300.4
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight300.4
XLogP36.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
Exact Mass300.208930132
Monoisotopic Mass300.208930132
Topological Polar Surface Area37.3 Ų
Heavy Atom Count22
Formal Charge0
Complexity567
Isotope Atom Count0
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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