Chem
J-GLOBAL ID：200907046371315004   Nikkaji number：J203.827G

Lolitrem B

ロリトレムB
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： C42H55NO7
Molecular formula furigana： C42-H55-N-O7
Molecular weight： 685.902
InChI： InChI=1S/C42H55NO7/c1-20(2)17-28-47-32-34(38(7,8)48-28)46-27-14-15-39(9)40(10)21(13-16-41(39,45)42(27)35(32)49-42)18-24-29-23-19-25-30(37(5,6)50-36(25,3)4)31(44)22(23)11-12-26(29)43-33(24)40/h11-12,17,21,25,27-28,30,32,34-35,43,45H,13-16,18-19H2,1-10H3/t21-,25+,27-,28-,30-,32+,34-,35+,39+,40+,41-,42-/m0/s1
InChI key： HGBZMCXKHKZYBF-WZGHVFPCSA-N
SMILES： CC(=C[C@H]1O[C@H]2[C@H]3O[C@]43[C@H](CC[C@]3(C)[C@]5(C)[C@H](Cc6c5[nH]c5ccc7C(=O)[C@@H]8[C@@H](Cc7c65)C(C)(C)OC8(C)C)CC[C@@]43O)O[C@@H]2C(C)(C)O1)C
Systematic name  (3)：
  • (3S,5aS)-1,4aα,4bα,5b,6,7aα,9,9aα,10,12,12aβ,16,16b,16c,17,18,18aβ,19aβ-オクタデカヒドロ-5bβ-ヒドロキシ-1,1,10,10,12,12,16bβ,16cα-オクタメチル-3β-(2-メチル-1-プロペニル)-7H-[1,3]ジオキシノ[5′′,4′′:2′,3′]オキシレノ[4′,4′a][1]ベンゾピラノ[5′,6′:6,7]インデノ[1,2-b]イソベンゾフロ[5,6-e]インドール-13(8H)-オン
  • (1S,9R,13R,19S,22S,23S,25R,26R,28S,31S,33S,36R)-22-ヒドロキシ-1,10,10,12,12,30,30,36-オクタメチル-28-(2-メチルプロパ-1-エン-1-イル)-11,24,27,29,32-ペンタオキサ-3-アザデカシクロ[17.17.0.02,17.04,16.07,15.09,13.022,36.023,25.023,33.026,31]ヘキサトリアコンタ-2(17),4,6,15-テトラエン-8-オン
  • (1S,9R,13R,19S,22S,23S,25R,26R,28S,31S,33S,36R)-22-hydroxy-1,10,10,12,12,30,30,36-octamethyl-28-(2-methylprop-1-en-1-yl)-11,24,27,29,32-pentaoxa-3-azadecacyclo[17.17.0.02,17.04,16.07,15.09,13.022,36.023,25.023,33.026,31]hexatriaconta-2(17),4,6,15-tetraen-8-one
Other name (3)：
  • ロリトレムB
  • Lolitrem B
  • (3S,5aS)-1,4aα,4bα,5b,6,7aα,9,9aα,10,12,12aβ,16,16b,16c,17,18,18aβ,19aβ-Octadecahydro-5bβ-hydroxy-1,1,10,10,12,12,16bβ,16cα-octamethyl-3β-(2-methyl-1-propenyl)-7H-[1,3]dioxino[5′′,4′′:2′,3′]oxireno[4′,4′a][1]benzopyrano[5′,6′:6,7]indeno[1,2-b]isobenzofuro[5,6-e]indol-13(8H)-one
CAS registry number： 81771-19-9
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