Chem
J-GLOBAL ID:200907001835071576   Nikkaji number:J455.291A

3,3′-Dithiobis[2-[formylamino]propanoic acid]bis[9-fluoro-16α-methyl-11β,17-dihydroxy-3,20-dioxopregna-1,4-dien-21-yl] ester

3,3′-ジチオビス[2-[ホルミルアミノ]プロパン酸]ビス[9-フルオロ-16α-メチル-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]
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: C52H66F2N2O14S2
Molecular formula furigana: C52-H66-F2-N2-O14-S2
Molecular weight: 1045.220
InChI: InChI=1S/C52H66F2N2O14S2/c1-27-15-35-33-9-7-29-17-31(59)11-13-45(29,3)49(33,53)39(61)19-47(35,5)51(27,67)41(63)21-69-43(65)37(55-25-57)23-71-72-24-38(56-26-58)44(66)70-22-42(64)52(68)28(2)16-36-34-10-8-30-18-32(60)12-14-46(30,4)50(34,54)40(62)20-48(36,52)6/h11-14,17-18,25-28,33-40,61-62,67-68H,7-10,15-16,19-24H2,1-6H3,(H,55,57)(H,56,58)/t27-,28-,33+,34+,35+,36+,37?,38?,39+,40+,45+,46+,47+,48+,49+,50+,51+,52+/m1/s1
InChI key: WVJHHNINCLKDGR-DAPLPHMISA-N
SMILES: C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)C(CSSCC(NC=O)C(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C)NC=O
Systematic name  (3):
  • 3,3′-ジチオビス[2-[ホルミルアミノ]プロパン酸]ビス[9-フルオロ-16α-メチル-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]
  • 2-[(1R,2R,3aS,3bS,9aS,9bR,10S,11aS)-9b-フルオロ-1,10-ジヒドロキシ-2,9a,11a-トリメチル-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-[(3-{2-[(1R,2R,3aS,3bS,9aS,9bR,10S,11aS)-9b-フルオロ-1,10-ジヒドロキシ-2,9a,11a-トリメチル-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-オキソエトキシ}-2-ホルムアミド-3-オキソプロピル)ジスルファニル]-2-ホルムアミドプロパノアート
  • 2-[(1R,2R,3aS,3bS,9aS,9bR,10S,11aS)-9b-fluoro-1,10-dihydroxy-2,9a,11a-trimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-oxoethyl 3-[(3-{2-[(1R,2R,3aS,3bS,9aS,9bR,10S,11aS)-9b-fluoro-1,10-dihydroxy-2,9a,11a-trimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-oxoethoxy}-2-formamido-3-oxopropyl)disulfanyl]-2-formamidopropanoate
Other name (1):
  • 3,3′-Dithiobis[2-[formylamino]propanoic acid]bis[9-fluoro-16α-methyl-11β,17-dihydroxy-3,20-dioxopregna-1,4-dien-21-yl] ester
Thsaurus map:

Return to Previous Page