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Triamcinolone Impurity 4

CAT: 1596-AR-T05844-02Size: 25 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-T05844-02Size:25 Units
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CAS Number
3800-28-0
Synonyms
(6aS,6bR,7S,8aS,8bS,11aR,12aS,12bS) -6b-fluoro-7-hydroxy-6a,8a,10,10-tetramethyl-4-oxo-1,2,4,6a,6b,7,8,8a,11a,12,12a,12b-dodecahydro-8bH-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxole-8b-carboxylic acid
Molecular Formula
C23H29FO6
Molecular Weight
420.48
API Name
Triamcinolone

Chemical Information

Triamcinolone C17 Carboxylic Acid
CAS Number3800-28-0
PubChem CID10740805
IUPAC Name(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid
Molecular FormulaC23H29FO6
Molecular Weight420.5
XLogP3
Topological Polar Surface Area93.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count1
Heavy Atom Count30
Formal Charge0
Complexity909
SMILES
C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)O)CCC5=CC(=O)C=C[C@@]53C)F)O
InChI
InChI=1S/C23H29FO6/c1-19(2)29-17-10-15-14-6-5-12-9-13(25)7-8-20(12,3)22(14,24)16(26)11-21(15,4)23(17,30-19)18(27)28/h7-9,14-17,26H,5-6,10-11H2,1-4H3,(H,27,28)/t14-,15-,16-,17+,20-,21-,22-,23-/m0/s1
InChIKey
LIMGICFXHVUYQP-VVIPXABMSA-N
Chemical Structure
2D Structure
2D structure of Triamcinolone C17 Carboxylic Acid
CAS: 3800-28-0
CID: 10740805
Formula: C23H29FO6
MW: 420.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight420.5
XLogP33
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count1
Exact Mass420.19481680
Monoisotopic Mass420.19481680
Topological Polar Surface Area93.1 Ų
Heavy Atom Count30
Formal Charge0
Complexity909
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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