1TA

Triamcinolone acetonide

Created:	2017-01-18
Last modified:	2021-03-13

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1 entries where 1TA is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	62
Chiral Atom Count	8
Bond Count	66
Aromatic Bond Count	0

2D diagram of 1TA

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Chemical Component Summary
Name	Triamcinolone acetonide
Synonyms	(4aS,4bR,5S,6aS,6bS,9aR,10aS,10bS)-4b-fluoro-5-hydroxy-6b-(hydroxyacetyl)-4a,6a,8,8-tetramethyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H,8H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one
Systematic Name (OpenEye OEToolkits)	(1~{S},2~{S},4~{R},8~{S},9~{S},11~{S},12~{R},13~{S})-12-fluoranyl-6,6,9,13-tetramethyl-11-oxidanyl-8-(2-oxidanylethanoyl)-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-16-one
Formula	C₂₄ H₃₁ F O₆
Molecular Weight	434.498
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1(=O)C=CC2(C)C(=C1)CCC3C2(C(O)CC4(C)C3CC5C4(C(CO)=O)OC(C)(C)O5)F
SMILES	CACTVS	3.385	CC1(C)O[CH]2C[CH]3[CH]4CCC5=CC(=O)C=C[C]5(C)[C]4(F)[CH](O)C[C]3(C)[C]2(O1)C(=O)CO
SMILES	OpenEye OEToolkits	2.0.6	CC1(OC2CC3C4CCC5=CC(=O)C=CC5(C4(C(CC3(C2(O1)C(=O)CO)C)O)F)C)C
Canonical SMILES	CACTVS	3.385	CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO
Canonical SMILES	OpenEye OEToolkits	2.0.6	C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)CO)CCC5=CC(=O)C=C[C@@]53C)F)O
InChI	InChI	1.03	InChI=1S/C24H31FO6/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,25)17(28)11-22(16,4)24(19,31-20)18(29)12-26/h7-9,15-17,19,26,28H,5-6,10-12H2,1-4H3/t15-,16-,17-,19+,21-,22-,23-,24+/m0/s1
InChIKey	InChI	1.03	YNDXUCZADRHECN-JNQJZLCISA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL1504
PubChem	6436
ChEMBL	CHEMBL1504
ChEBI	CHEBI:71418
CCDC/CSD	HESWIM, JUXYIM, HEQMUM, HEQMUM01

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.