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9-cis Acitretin

CAT: 0572-TRC-A189910-25MGSize: 25 mgDry Ice: YesHazardous: No
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CAT#:0572-TRC-A189910-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
419534-31-9
Hazard Statement
May be harmful if swallowed; UN number: UN3077; Packing Group: III
Smiles
COc1cc(C)c(\C=C\C(=C/C=C/C(=C/C(=O)O)/C)\C)c(C)c1C
Molecular Formula
C21 H26 O3
Molecular Weight
326.43
InChI
InChI=1S/C21H26O3/c1-14(8-7-9-15(2)12-21(22)23)10-11-19-16(3)13-20(24-6)18(5)17(19)4/h7-13H,1-6H3,(H,22,23)/b9-7+,11-10+,14-8-,15-12+
Additionnal Information
IUPAC name: (2E,4E,6Z,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
Shipping Conditions
Dry Ice
Storage Conditions
-86°C

Chemical Information

9-(4-Methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-2,4,6,8-nonatetraenoic acid
CAS Number419534-31-9
PubChem CID41317
IUPAC Name9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
Molecular FormulaC21H26O3
Molecular Weight326.4
XLogP6.1
Topological Polar Surface Area46.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Heavy Atom Count24
Formal Charge0
Complexity539
SMILES
CC1=CC(=C(C(=C1C=CC(=CC=CC(=CC(=O)O)C)C)C)C)OC
InChI
InChI=1S/C21H26O3/c1-14(8-7-9-15(2)12-21(22)23)10-11-19-16(3)13-20(24-6)18(5)17(19)4/h7-13H,1-6H3,(H,22,23)
InChIKey
IHUNBGSDBOWDMA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 9-(4-Methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-2,4,6,8-nonatetraenoic acid
CAS: 419534-31-9
CID: 41317
Formula: C21H26O3
MW: 326.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight326.4
XLogP36.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Exact Mass326.18819469
Monoisotopic Mass326.18819469
Topological Polar Surface Area46.5 Ų
Heavy Atom Count24
Formal Charge0
Complexity539
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count4
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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