Chem
J-GLOBAL ID：200907064878867422   Nikkaji number：J791.535G

Sapintoxin B

サピントキシン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： C30H37NO8
Molecular formula furigana： C30-H37-N-O8
Molecular weight： 539.625
InChI： InChI=1S/C30H37NO8/c1-14-11-19-22(23(14)34)24(35)17(13-32)12-20-25-28(4,5)30(25,39-16(3)33)26(15(2)29(19,20)37)38-27(36)18-9-7-8-10-21(18)31-6/h7-12,15,19-20,22,24-26,31-32,35,37H,13H2,1-6H3/t15-,19-,20+,22+,24-,25-,26-,29+,30-/m1/s1
InChI key： CUWDQBAYWDKQOB-WUTJDDJVSA-N
SMILES： CNc1ccccc1C(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@H]3[C@H](O)C(=C[C@H]2[C@@H]2C(C)(C)[C@]12OC(=O)C)CO
Systematic name  (3)：
  • 2-(メチルアミノ)安息香酸[1,1,6,8α-テトラメチル-3-(ヒドロキシメチル)-4β,7bα-ジヒドロキシ-5-オキソ-9aα-アセトキシ-1aα,1bβ,4,4aβ,5,7aα,7b,8,9,9a-デカヒドロ-1H-シクロプロパ[3,4]ベンゾ[1,2-e]アズレン]-9β-イル
  • (1R,2R,6R,7S,10S,11R,13S,14R,15R)-13-(アセチルオキシ)-1,7-ジヒドロキシ-8-(ヒドロキシメチル)-4,12,12,15-テトラメチル-5-オキソテトラシクロ[8.5.0.02,6.011,13]ペンタデカ-3,8-ジエン-14-イル 2-(メチルアミノ)ベンゾアート
  • (1R,2R,6R,7S,10S,11R,13S,14R,15R)-13-(acetyloxy)-1,7-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-14-yl 2-(methylamino)benzoate
Other name (3)：
  • サピントキシンB
  • Sapintoxin B
  • 2-(Methylamino)benzoic acid [1,1,6,8α-tetramethyl-3-(hydroxymethyl)-4β,7bα-dihydroxy-5-oxo-9aα-acetoxy-1aα,1bβ,4,4aβ,5,7aα,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benz[1,2-e]azulen]-9β-yl ester
CAS registry number： 81345-29-1
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