Chem
J-GLOBAL ID：200907015166966717   Nikkaji number：J576.167K

Ro-41-5253

Ro-41-5253
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： C28H36O3[O-]2[S+2]
Molecular formula furigana： C28-H36-O5-S
Molecular weight： 484.650
InChI： InChI=1S/C28H36O5S/c1-5-6-7-8-9-15-33-25-19-26-24(28(3,4)14-16-34(26,31)32)18-23(25)20(2)17-21-10-12-22(13-11-21)27(29)30/h10-13,17-19H,5-9,14-16H2,1-4H3,(H,29,30)/b20-17+
InChI key： JEIWQRITHXYGIF-LVZFUZTISA-N
SMILES： CCCCCCCOc1cc2c(cc1/C(=C/c1ccc(cc1)C(=O)O)/C)C(C)(C)CC[S+2]2([O-])[O-]
Systematic name  (3)：
  • 4,4-ジメチル-7-(ヘプチルオキシ)-6-[(E)-1-メチル-2-(4-カルボキシフェニル)ビニル]-3,4-ジヒドロ-2H-1-ベンゾチオピラン1,1-ジオキシド
  • 6-[(1E)-1-(4-カルボキシフェニル)プロパ-1-エン-2-イル]-7-(ヘプチルオキシ)-4,4-ジメチル-1,2,3,4-テトラヒドロ-1-ベンゾチオピラン-1,1-ジイウム-1,1-ビス(オラート)
  • 6-[(1E)-1-(4-carboxyphenyl)prop-1-en-2-yl]-7-(heptyloxy)-4,4-dimethyl-1,2,3,4-tetrahydro-1-benzothiopyran-1,1-diium-1,1-bis(olate)
Other name (3)：
  • Ro-41-5253
  • 4,4-Dimethyl-7-(heptyloxy)-6-[(E)-1-methyl-2-(4-carboxyphenyl)vinyl]-3,4-dihydro-2H-1-benzothiopyran 1,1-dioxide
  • CD-2503
CAS registry number： 144092-31-9
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