CAS 989-96-8 Triamcinolone acetonide 21-dihydrogen phosphate (HCID 13809)

基本情報

CAS: 989-96-8
標準SMILES: 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(C(=O)COP(=O)(O)O)O1
InChIKey: NXLTXRVPGUCAHF-JNQJZLCISA-N
分子式: C24H32FO9P
平均分子量: 514.5 g/mol
単同位体質量: 514.17679775

名称と識別子

優先名称: Triamcinolone acetonide 21-dihydrogen phosphate
IUPAC: [2-[(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-dien-8-yl]-2-oxoethyl] dihydrogen phosphate

名称と別名

A3XWK6919FTRIAMCINOLONE ACETONIDE 21-DIHYDROGEN PHOSPHATE989-96-8Triamcinolone Acetonide Phosphoric AcidUNII-A3XWK6919FTriamcinolone acetonide 21-(dihydrogen phosphate)EINECS 213-587-59-Fluoro-11beta,21-dihydroxy-16alpha,17-(isopropylidenedioxy)pregna-1,4-diene-3,20-dione 21-(dihydrogen phosphate)orb2814768CHEMBL2111162DTXSID80912995TRIAMCINOLONE ACETONIDE 21-PHOSPHATE

名称をさらに表示

T202945Q272735862-[(4aS,4bR,5S,6aS,6bS,9aR,10aS,10bS)-4b-Fluoro-5-hydroxy-4a,6a,8,8-tetramethyl-2-oxo-2,4a,4b,5,6,6a,9a,10,10a,10b,11,12-dodecahydro-6bH,8H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-6b-yl]-2-oxoethyl dihydrogen phosphatePREGNA-1,4-DIENE-3,20-DIONE, 9-FLUORO-11-HYDROXY-16,17-((1-METHYLETHYLIDENE)BIS(OXY))-21-(PHOSPHONOOXY)-, (11.BETA.,16.ALPHA.)-

データベース識別子

CAS: 989-96-8
PubChem CID: 13809
DTXSID: DTXSID80912995
ChEMBL: CHEMBL2111162
UNII: A3XWK6919F

物性

構造計算による物性

XLogP: 1.4
極性表面積: 140 Å²
水素結合供与体数: 3
水素結合受容体数: 10
回転可能結合数: 4
重原子数: 35
形式電荷: 0
複雑度: 1,100

化合物ノート

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