Chem
J-GLOBAL ID：200907079699782373
Nikkaji number：J2.771.373D
3-Pyridinecarboxylic acid [(3R,4S,5S,5aR,6S,7R,9S,9aR)-6,7-diacetoxy-5-(benzoyloxy)-2,3,4,5,6,7,8,9-octahydro-2,2,9-trimethyl-4-[(3-pyridylcarbonyl)oxy]-5aH-3,9a-methano-1-benzooxepin-5a-yl]methyl ester
[(1R,2S,4R,5S,6R,7S,8S,9R)-4,5-ビス(アセチルオキシ)-7-(ベンゾイルオキシ)-2,10,10-トリメチル-8-(ピリジン-3-カルボニルオキシ)-11-オキサトリシクロ[7.2.1.01,6]ドデカン-6-イル]メチル ピリジン-3-カルボキシラート
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
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
Molecular formula： C38H40N2O11
Molecular formula furigana： C38-H40-N2-O11
Molecular weight： 700.741
InChI：
InChI=1S/C38H40N2O11/c1-22-17-29(47-23(2)41)31(48-24(3)42)37(21-46-33(43)26-13-9-15-39-19-26)32(50-34(44)25-11-7-6-8-12-25)30(28-18-38(22,37)51-36(28,4)5)49-35(45)27-14-10-16-40-20-27/h6-16,19-20,22,28-32H,17-18,21H2,1-5H3/t22-,28+,29+,30-,31+,32+,37+,38+/m0/s1
InChI key：
JNJVNIAUYUVQJX-RQDRRXHGSA-N
SMILES：
C[C@H]1C[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@]2(COC(=O)c3cccnc3)[C@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3cccnc3)[C@H]3C[C@@]12OC3(C)C
Systematic name (3)：
- 3-ピリジンカルボン酸[(3R,4S,5S,5aR,6S,7R,9S,9aR)-6,7-ジアセトキシ-5-(ベンゾイルオキシ)-2,3,4,5,6,7,8,9-オクタヒドロ-2,2,9-トリメチル-4-[(3-ピリジルカルボニル)オキシ]-5aH-3,9a-メタノ-1-ベンゾオキセピン-5a-イル]メチル
- [(1R,2S,4R,5S,6R,7S,8S,9R)-4,5-ビス(アセチルオキシ)-7-(ベンゾイルオキシ)-2,10,10-トリメチル-8-(ピリジン-3-カルボニルオキシ)-11-オキサトリシクロ[7.2.1.01,6]ドデカン-6-イル]メチル ピリジン-3-カルボキシラート
- [(1R,2S,4R,5S,6R,7S,8S,9R)-4,5-bis(acetyloxy)-7-(benzoyloxy)-2,10,10-trimethyl-8-(pyridine-3-carbonyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl pyridine-3-carboxylate
- 3-Pyridinecarboxylic acid [(3R,4S,5S,5aR,6S,7R,9S,9aR)-6,7-diacetoxy-5-(benzoyloxy)-2,3,4,5,6,7,8,9-octahydro-2,2,9-trimethyl-4-[(3-pyridylcarbonyl)oxy]-5aH-3,9a-methano-1-benzooxepin-5a-yl]methyl ester
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