Chem
J-GLOBAL ID：200907068532396755   Nikkaji number：J2.328.992J

2-[6-[(8aS)-3-Methoxy-5,6,9,10,11,12-hexahydro-6β-hydroxy-4aαH-benzofuro[3a,3,2-ef][2]benzoazepine-11-yl]hexyl]-1,2-benzoisothiazole-3(2H)-one 1,1-dioxide

2-[6-[(8aS)-3-メトキシ-5,6,9,10,11,12-ヘキサヒドロ-6β-ヒドロキシ-4aαH-ベンゾフロ[3a,3,2-ef][2]ベンゾアゼピン-11-イル]ヘキシル]-1,2-ベンゾイソチアゾール-3(2H)-オン1,1-ジオキシド
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： C29H34N2O4[O-]2[S+2]
Molecular formula furigana： C29-H34-N2-O6-S
Molecular weight： 538.660
InChI： InChI=1S/C29H34N2O6S/c1-36-23-11-10-20-19-30(17-14-29-13-12-21(32)18-25(29)37-27(23)26(20)29)15-6-2-3-7-16-31-28(33)22-8-4-5-9-24(22)38(31,34)35/h4-5,8-13,21,25,32H,2-3,6-7,14-19H2,1H3/t21-,25-,29-/m0/s1
InChI key： VAEMEXGGRSPJEF-LOMAHXHCSA-N
SMILES： COc1ccc2CN(CCCCCCN3C(=O)c4ccccc4[S+2]3([O-])[O-])CC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24
Systematic name  (3)：
  • 2-[6-[(8aS)-3-メトキシ-5,6,9,10,11,12-ヘキサヒドロ-6β-ヒドロキシ-4aαH-ベンゾフロ[3a,3,2-ef][2]ベンゾアゼピン-11-イル]ヘキシル]-1,2-ベンゾイソチアゾール-3(2H)-オン1,1-ジオキシド
  • 2-{6-[(1S,12S,14R)-14-ヒドロキシ-9-メトキシ-11-オキサ-4-アザテトラシクロ[8.6.1.01,12.06,17]ヘプタデカ-6,8,10(17),15-テトラエン-4-イル]ヘキシル}-3-オキソ-2,3-ジヒドロ-1H-1,2-ベンゾチアゾール-1,1-ジイウム-1,1-ビス(オラート)
  • 2-{6-[(1S,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-4-yl]hexyl}-3-oxo-2,3-dihydro-1H-1,2-benzothiazole-1,1-diium-1,1-bis(olate)
Other name (1)：
  • 2-[6-[(8aS)-3-Methoxy-5,6,9,10,11,12-hexahydro-6β-hydroxy-4aαH-benzofuro[3a,3,2-ef][2]benzoazepine-11-yl]hexyl]-1,2-benzoisothiazole-3(2H)-one 1,1-dioxide
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