Chem
J-GLOBAL ID：200907080559954792   Nikkaji number：J14.181J

Isomorellin

イソモレリン
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： C33H36O7
Molecular formula furigana： C33-H36-O7
Molecular weight： 544.644
InChI： InChI=1S/C33H36O7/c1-17(2)8-9-21-27-20(11-12-30(4,5)38-27)25(35)24-26(36)22-14-19-15-23-31(6,7)40-32(29(19)37,13-10-18(3)16-34)33(22,23)39-28(21)24/h8,10-12,14,16,19,23,35H,9,13,15H2,1-7H3/b18-10+/t19-,23+,32+,33-/m1/s1
InChI key： COQAPWLZSHQTKA-PVKLYBQVSA-N
SMILES： CC(=CCc1c2O[C@@]34[C@H]5C[C@@H](C=C3C(=O)c2c(O)c2C=CC(C)(C)Oc12)C(=O)[C@]4(C/C=C(\C)/C=O)OC5(C)C)C
Systematic name  (3)：
  • (E)-2-メチル-4-[(1R,14aS)-3aβ,4,5,7-テトラヒドロ-8-ヒドロキシ-3,3,11,11-テトラメチル-13-(3-メチル-2-ブテニル)-7,15-ジオキソ-1,5α-メタノ-3H,11H-フロ[3,4-g]ピラノ[3,2-b]キサンテン-1-イル]-2-ブテナール
  • (2E)-4-[(1S,2S,17S,19R)-12-ヒドロキシ-8,8,21,21-テトラメチル-5-(3-メチルブタ-2-エン-1-イル)-14,18-ジオキソ-3,7,20-トリオキサヘキサシクロ[15.4.1.02,15.02,19.04,13.06,11]ドコサ-4,6(11),9,12,15-ペンタエン-19-イル]-2-メチルブタ-2-エナール
  • (2E)-4-[(1S,2S,17S,19R)-12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-19-yl]-2-methylbut-2-enal
Other name (3)：
  • イソモレリン
  • Isomorellin
  • (E)-2-Methyl-4-[(1R,14aS)-3aβ,4,5,7-tetrahydro-8-hydroxy-3,3,11,11-tetramethyl-13-(3-methyl-2-butenyl)-7,15-dioxo-1,5α-methano-3H,11H-furo[3,4-g]pyrano[3,2-b]xanthen-1-yl]-2-butenal
CAS registry number： 1064-71-7
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