3-アザ-A-ホモコレスタ-4a-エン-4-オン
3-Aza-alpha-homocholest-4alpha-en-4-one
基本情報
- CAS
10062-39-2- 標準SMILES
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)NCC[C@]4(C)[C@H]3CC[C@]12C- InChIKey
FKEMOURCBNXSDQ-HZPUXBNGSA-N- 分子式
- C27H45NO
- 平均分子量
- 399.7 g/mol
- 単同位体質量
- 399.35011506
概要
3-aza-A-homocholest-4a-en-4-one is a member of the class of caprolactams resulting from the Beckmann rearrangement of the oxime derivative of cholest-4-en-3-one. It is a member of caprolactams, an organic heterotetracyclic compound and a semisynthetic derivative. It derives from a hydride of a cholestane.
名称と識別子
- 優先名称
- 3-Aza-alpha-homocholest-4alpha-en-4-one
- IUPAC
- (1R,3aS,3bS,10aR,10bS,12aR)-10a,12a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,3b,4,5,8,9,10,10b,11,12-dodecahydro-1H-indeno[4,5-i][3]benzazepin-7-one
- 現地名
- 3-アザ-A-ホモコレスタ-4a-エン-4-オン
- 英語名
- 3-Aza-A-homocholest-4a-en-4-one
- 分子式
- C27H45NO
- 分子量
- 399.6523
名称と別名
3-Aza-A-homocholest-4a-en-4-one10062-39-23-Aza-alpha-homocholest-4alpha-en-4-oneUNII-TXL8V3W6Q9TXL8V3W6Q9NSC 61704NSC-61704(5ar,5bs,7ar,8r,10as,10bs)-5a,7a-dimethyl-8-[(2r)-6-methylheptan-2-yl]-4,5,5a,5b,6,7,7a,8,9,10,10a,10b,11,12-tetradecahydrocyclopenta[5,6]naphtho[1,2-d]azepin-2(3h)-one(1R,3aS,3bS,10aR,10bS,12aR)-10a,12a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,3b,4,5,8,9,10,10b,11,12-dodecahydro-1H-indeno[4,5-i][3]benzazepin-7-oneCHEBI:79753DTXSID10143432CYCLOPENTA(5,6)NAPHTH(1,2-D)AZEPIN-2(3H)-ONE, 8.BETA.-(1,5-DIMETHYLHEXYL)-4,5,5A,5B.ALPHA.,6,7,7A,8,9,10,10A.ALPHA.,10B.BETA.,11,12-TETRADECAHYDRO-5A.BETA.,7A.BETA.-DIMETHYL-
名称をさらに表示
3-アザ-A-ホモコレスタ-4a-エン-4-オン(1S,2R,11S,12S,15R,16R)-2,16-ジメチル-15-[(2R)-6-メチルヘプタン-2-イル]-5-アザテトラシクロ[9.7.0.02,8.012,16]オクタデカ-7-エン-6-オン(5aR,5bS,7aR,8R,10aS,10bS)-5a,7a-ジメチル-8-[(R)-6-メチルヘプタン-2-イル]-4,5,5a,5b,6,7,7a,8,9,10,10a,10b,11,12-テトラデカヒドロシクロペンタ[5,6]ナフト[1,2-d]アゼピン-2(3H)-オン
NSC617043-aza-4a-homocholest-4a-en-4-oneCyclopenta[5,6]naphth[1,2-d]azepin-2(3H)-one,8-[(1R)-1,5-dimethylhexyl]-4,5,5a,5b,6,7,7a,8,9,10,10a,10b,11,12-tetradecahydro-5a,7a-dimethyl-,(5aR,5bS,7aR,8R,10aS,10bS)-3-AZA-.ALPHA.-HOMOCHOLEST-4.ALPHA.-EN-4-ONEQ27148884(5aR,5bS,7aR,8R,10aS,10bS)-8-[(1R)-1,5-Dimethylhexyl]-4,5,5a,5b,6,7,7a,8,9,10,10a,10b,11,12-tetradecahydro-5a,7a-dimethylcyclopenta[5,6]naphth[1,2-d]azepin-2(3H)-oneCYCLOPENTA(5,6)NAPHTH(1,2-D)AZEPIN-2(3H)-ONE, 8-((1R)-1,5-DIMETHYLHEXYL)-4,5,5A,5B,6,7,7A,8,9,10,10A,10B,11,12-TETRADECAHYDRO-5A,7A-DIMETHYL-, (5AR,5BS,7AR,8R,10AS,10BS)-CYCLOPENTA(5,6)NAPHTH(1,2-D)AZEPIN-2(3H)-ONE, 8-(1,5-DIMETHYLHEXYL)-4,5,5A,5B,6,7,7A,8,9,10,10A,10B,11,12-TETRADECAHYDRO-5A,7A-DIMETHYL-
物性
構造計算による物性
- XLogP
- 8.1
- 極性表面積
- 29.1 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 1
- 回転可能結合数
- 5
- 重原子数
- 29
- 形式電荷
- 0
- 複雑度
- 651
化学と産業
補足説明
定義ChEBI: A member of the class of caprolactams resulting from the Beckmann rearrangement of the oxime derivative of cholest-4-en-3-one.
関連反応
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化合物ノート
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