Chem
J-GLOBAL ID：200907096647173214   Nikkaji number：J441.142K

Penitrem A

ペニトレムA
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： C37H44ClNO6
Molecular formula furigana： C37-H44-CL-N-O6
Molecular weight： 634.210
InChI： InChI=1S/C37H44ClNO6/c1-15(2)28-27(40)31-37(45-31)23(43-28)9-10-33(6)34(7)18(8-11-35(33,37)41)29-25-24-21(39-30(25)34)14-20(38)17-12-16(3)19-13-22(32(4,5)44-29)36(19,42)26(17)24/h14,18-19,22-23,27-29,31,39-42H,1,3,8-13H2,2,4-7H3/t18-,19+,22+,23-,27-,28+,29-,31+,33+,34+,35-,36+,37-/m0/s1
InChI key： JDUWHZOLEDOQSR-JKPSMKLGSA-N
SMILES： CC(=C)[C@H]1O[C@H]2CC[C@]3(C)[C@]4(C)[C@@H](CC[C@@]3(O)[C@@]32O[C@@H]3[C@H]1O)[C@@H]1OC(C)(C)[C@H]2C[C@@H]3C(=C)Cc5c(Cl)cc6[nH]c4c1c6c5[C@]23O
Systematic name  (3)：
  • ペニトレムA
  • (1S,2R,5S,6S,8R,9S,10R,12S,15R,16S,25R,27S,28R)-21-クロロ-15,16,33,33-テトラメチル-24-メチリデン-10-(プロパ-1-エン-2-イル)-7,11,32-トリオキサ-18-アザデカシクロ[25.4.2.02,16.05,15.06,8.06,12.017,31.019,30.022,29.025,28]トリトリアコンタ-17(31),19,21,29-テトラエン-5,9,28-トリオール
  • (1S,2R,5S,6S,8R,9S,10R,12S,15R,16S,25R,27S,28R)-21-chloro-15,16,33,33-tetramethyl-24-methylidene-10-(prop-1-en-2-yl)-7,11,32-trioxa-18-azadecacyclo[25.4.2.02,16.05,15.06,8.06,12.017,31.019,30.022,29.025,28]tritriaconta-17(31),19,21,29-tetraene-5,9,28-triol
Other name (1)：
  • Penitrem A
CAS registry number： 12627-35-9
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