基本情報
- CAS
121807-10-1- 標準SMILES
C[C@H]1C[C@@H]2[C@H]([C@@H](O)C[C@@]3(C)[C@H]2CC[C@]3(O)C(=O)COC(=O)CCCCCCC(=O)N(C)CCS(=O)(=O)O)[C@@]2(C)C=CC(=O)C=C12- InChIKey
PSCNNGGPKIBAHB-WFVOKNHCSA-N- 分子式
- C33H49NO10S
- 平均分子量
- 651.8 g/mol
- 単同位体質量
- 651.30771793
概要
Methylprednisolone 21-suleptanic acid ester is a carboxylic ester resulting from the formal condensation of the 21-hydroxy group of 6alpha-methylprednisolone with the carboxy group of 8-[methyl(2-sulfoethyl)amino]-8-oxooctanoic acid. It is a tertiary carboxamide, a carboxylic ester, an organosulfonic acid, a 17alpha-hydroxy steroid, an 11beta-hydroxy steroid, a 20-oxo steroid and a 3-oxo-Delta(1),Delta(4)-steroid. It is functionally related to a 6alpha-methylprednisolone. It is a conjugate acid of a methylprednisolone 21-suleptanic acid ester(1-).
名称と識別子
- 優先名称
- Methylprednisolone 21-suleptanic acid ester
- IUPAC
- 2-[[8-[2-[(6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-8-oxooctanoyl]-methylamino]ethanesulfonic acid
名称と別名
Methylprednisolone 21-suleptanic acid esterMethylprednisolone suleptanate free acidUNII-3O5T2NJE2D3O5T2NJE2D121807-10-1CHEBI:1564806alpha-methylprednisolone 21-suleptanic acid esterPregna-1,4-diene-3,20-dione, 11,17-dihydroxy-6-methyl-21-((8-(methyl(2-sulfoethyl)amino)-1,8-dioxooctyl)oxy)-, (6alpha,11beta)-2-[{8-[(11beta,17-dihydroxy-6alpha-methyl-3,20-dioxopregna-1,4-dien-21-yl)oxy]-8-oxooctanoyl}(methyl)amino]ethane-1-sulfonic acid2-[{8-[(11beta,17-dihydroxy-6alpha-methyl-3,20-dioxopregna-1,4-dien-21-yl)oxy]-8-oxooctanoyl}(methyl)amino]ethanesulfonic acidPREGNA-1,4-DIENE-3,20-DIONE, 11,17-DIHYDROXY-6-METHYL-21-((8-(METHYL(2-SULFOETHYL)AMINO)-1,8-DIOXOOCTYL)OXY)-, (6.ALPHA.,11.BETA.)-2-((8-((11beta,17-dihydroxy-6alpha-methyl-3,20-dioxopregna-1,4-dien-21-yl)oxy)-8-oxooctanoyl)(methyl)amino)ethane-1-sulfonic acid
名称をさらに表示
2-((8-((11beta,17-dihydroxy-6alpha-methyl-3,20-dioxopregna-1,4-dien-21-yl)oxy)-8-oxooctanoyl)(methyl)amino)ethanesulfonic acidRefChem:15829460239-66-9CHEMBL1697783SCHEMBL135242252-[[8-[2-[(6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-8-oxooctanoyl]-methylamino]ethanesulfonic acidQ27257811
物性
構造計算による物性
- XLogP
- 2.8
- 極性表面積
- 184 Ų
- 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
- 14
- 重原子数
- 45
- 形式電荷
- 0
- 複雑度
- 1,350
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