Chem
J-GLOBAL ID：200907006180739406   Nikkaji number：J604.266J

Kansuinin A

カンスイニン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： C37H46O15
Molecular formula furigana： C37-H46-O15
Molecular weight： 730.760
InChI： InChI=1S/C37H46O15/c1-17-16-36(51-24(8)42)26(28(17)46-20(4)38)29(47-21(5)39)18(2)30(48-22(6)40)31(50-34(44)25-14-12-11-13-15-25)33(49-23(7)41)35(9,10)32-27(43)19(3)37(36,45)52-32/h11-15,17,19,26,28-33,45H,2,16H2,1,3-10H3/t17-,19+,26+,28-,29?,30-,31?,32-,33+,36+,37+/m0/s1
InChI key： VKHCUWUNVKZFBM-QVBOQPEDSA-N
SMILES： C[C@H]1C[C@@]2(OC(=O)C)[C@H]([C@H]1OC(=O)C)C(OC(=O)C)C(=C)[C@H](OC(=O)C)C(OC(=O)c1ccccc1)[C@@H](OC(=O)C)C(C)(C)[C@H]1O[C@]2(O)[C@H](C)C1=O
Systematic name  (3)：
  • (1S,2S,3aR,4R,5R,7R,9S,10S,11S,13R,13aR)-1,3a,9,11,13-ペンタキス(アセチルオキシ)-2,5,8,8-テトラメチル-4-ヒドロキシ-10-(ベンゾイルオキシ)-12-メチレン-4,7-エポキシテトラデカヒドロ-6H-シクロペンタシクロドデセン-6-オン
  • (1R,2R,4S,5S,6R,7R,9S,10S,11S,13R,15R)-2,5,7,9,11-ペンタキス(アセチルオキシ)-1-ヒドロキシ-4,12,12,15-テトラメチル-8-メチリデン-14-オキソ-16-オキサトリシクロ[11.2.1.02,6]ヘキサデカン-10-イル ベンゾアート
  • (1R,2R,4S,5S,6R,7R,9S,10S,11S,13R,15R)-2,5,7,9,11-pentakis(acetyloxy)-1-hydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-16-oxatricyclo[11.2.1.02,6]hexadecan-10-yl benzoate
Other name (4)：
  • カンスイニンA
  • Kansuinin A
  • Kansuinine A
  • (1S,2S,3aR,4R,5R,7R,9S,10S,11S,13R,13aR)-1,3a,9,11,13-Pentakis(acetyloxy)-2,5,8,8-tetramethyl-4-hydroxy-10-(benzoyloxy)-12-methylene-4,7-epoxytetradecahydro-6H-cyclopentacyclododecen-6-one
CAS registry number： 57701-86-7
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