Chem
J-GLOBAL ID：200907024906841475   Nikkaji number：J2.001.316H

Sespendole

セスペンドール
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： C33H45NO4
Molecular formula furigana： C33-H45-N-O4
Molecular weight： 519.726
InChI： InChI=1S/C33H45NO4/c1-18(2)9-10-20-21(26(36)28-30(5,6)38-28)11-12-23-25(20)22-17-19-13-16-33(37)29(3,4)24(35)14-15-31(33,7)32(19,8)27(22)34-23/h9,11-12,19,26,28,34,36-37H,10,13-17H2,1-8H3/t19-,26?,28?,31+,32+,33+/m0/s1
InChI key： QMEIUISJYPRNPF-WXRAZZAFSA-N
SMILES： CC(=CCc1c(ccc2[nH]c3c(C[C@@H]4CC[C@@]5(O)C(C)(C)C(=O)CC[C@]5(C)[C@@]34C)c12)C(O)C1OC1(C)C)C
Systematic name  (3)：
  • (4aS)-8-(3-メチル-2-ブテニル)-9-[(3,3-ジメチルオキシラニル)ヒドロキシメチル]-4aβ-ヒドロキシ-4,4,12bβ,12cα-テトラメチル-1,2,4a,5,6,6aα,7,12,12b,12c-デカヒドロベンゾ[6,7]インデノ[1,2-b]インドール-3(4H)-オン
  • (1S,12S,15S,20R)-7-[(3,3-ジメチルオキシラン-2-イル)(ヒドロキシ)メチル]-15-ヒドロキシ-1,16,16,20-テトラメチル-8-(3-メチルブタ-2-エン-1-イル)-3-アザペンタシクロ[10.8.0.02,10.04,9.015,20]イコサ-2(10),4,6,8-テトラエン-17-オン
  • (1S,12S,15S,20R)-7-[(3,3-dimethyloxiran-2-yl)(hydroxy)methyl]-15-hydroxy-1,16,16,20-tetramethyl-8-(3-methylbut-2-en-1-yl)-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraen-17-one
Other name (3)：
  • (4aS)-8-(3-Methyl-2-butenyl)-9-[(3,3-dimethyloxiranyl)hydroxymethyl]-4aβ-hydroxy-4,4,12bβ,12cα-tetramethyl-1,2,4a,5,6,6aα,7,12,12b,12c-decahydrobenzo[6,7]indeno[1,2-b]indole-3(4H)-one
  • Sespendole
  • セスペンドール
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