Chem
J-GLOBAL ID：200907052549272720   Nikkaji number：J2.591.971H

Coristatin A

コリスタチン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： C30H36N2O3
Molecular formula furigana： C30-H36-N2-O3
Molecular weight： 472.629
InChI： InChI=1S/C30H36N2O3/c1-28-10-8-21-15-23-26(33)27(34)24(32(2)3)16-29(23)11-12-30(21,35-29)25(28)7-6-22(28)19-5-4-18-9-13-31-17-20(18)14-19/h4-5,8-9,13-15,17,22,24-27,33-34H,6-7,10-12,16H2,1-3H3/t22-,24+,25-,26-,27-,28-,29-,30+/m1/s1
InChI key： KSGZCKSNTAJOJS-IJEDGRGVSA-N
SMILES： CN(C)[C@H]1C[C@@]23CC[C@@]4(O2)[C@@H]2CC[C@H](c5ccc6ccncc6c5)[C@@]2(C)CC=C4C=C3[C@@H](O)[C@@H]1O
Systematic name  (3)：
  • (1R)-3α-(ジメチルアミノ)-17β-(7-イソキノリル)-5,8-エポキシ-9a-ホモ-5α-エストラ-9(11),9a-ジエン-1α,2β-ジオール
  • (1R,2R,5S,6R,12R,13R,14S,16R)-14-(ジメチルアミノ)-5-(イソキノリン-7-イル)-6-メチル-19-オキサペンタシクロ[14.2.1.01,9.02,6.011,16]ノナデカ-8,10-ジエン-12,13-ジオール
  • (1R,2R,5S,6R,12R,13R,14S,16R)-14-(dimethylamino)-5-(isoquinolin-7-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13-diol
Other name (3)：
  • (1R)-3α-(Dimethylamino)-17β-(7-isoquinolyl)-5,8-epoxy-9a-homo-5α-estra-9(11),9a-diene-1α,2β-diol
  • Coristatin A
  • コリスタチンA
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