Chem
J-GLOBAL ID：200907012615370795   Nikkaji number：J205.901K

3-[[(11β,17-Dihydroxy-3,20-dioxopregna-1,4-dien-21-yl)oxy]carbonyl]benzenesulfonic acid sodium salt

3-[[(11β,17-ジヒドロキシ-3,20-ジオキソプレグナ-1,4-ジエン-21-イル)オキシ]カルボニル]ベンゼンスルホン酸ナトリウム
Substance type：
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula： C28H31NaO9S
Molecular formula furigana： C28-H31-NA-O9-S
Molecular weight： 566.600
InChI： InChI=1S/C28H32O9S.Na/c1-26-10-8-18(29)13-17(26)6-7-20-21-9-11-28(33,27(21,2)14-22(30)24(20)26)23(31)15-37-25(32)16-4-3-5-19(12-16)38(34,35)36;/h3-5,8,10,12-13,20-22,24,30,33H,6-7,9,11,14-15H2,1-2H3,(H,34,35,36);/q;+1/p-1/t20-,21-,22-,24+,26-,27-,28-;/m0./s1
InChI key： RWFZSORKWFPGNE-VDYYWZOJSA-M
SMILES： C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)c1cccc(c1)S(=O)(=O)O[Na]
Systematic name  (3)：
  • 3-[[(11β,17-ジヒドロキシ-3,20-ジオキソプレグナ-1,4-ジエン-21-イル)オキシ]カルボニル]ベンゼンスルホン酸ナトリウム
  • 2-[(1R,3aS,3bS,9aR,9bS,10S,11aS)-1,10-ジヒドロキシ-9a,11a-ジメチル-7-オキソ-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-シクロペンタ[a]フェナントレン-1-イル]-2-オキソエチル 3-[(ソジオオキシ)スルホニル]ベンゾアート
  • 2-[(1R,3aS,3bS,9aR,9bS,10S,11aS)-1,10-dihydroxy-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-oxoethyl 3-[(sodiooxy)sulfonyl]benzoate
Other name (1)：
  • 3-[[(11β,17-Dihydroxy-3,20-dioxopregna-1,4-dien-21-yl)oxy]carbonyl]benzenesulfonic acid sodium salt
CAS registry number： 630-67-1
Regulation number (1)：
  • EINECS2111414
KEGG DRUG： D08413
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