基本情報
- CAS
14727-56-1- 標準SMILES
COc1cc2c(cc1OC)[C@@H]1C[C@H](C[C@@H]3CCCCN31)OC(=O)CCc1ccc(cc1)O2- InChIKey
PXXNTAGJWPJAGM-VCOUNFBDSA-N- 分子式
- C26H31NO5
- 平均分子量
- 437.5 g/mol
- 単同位体質量
- 437.22022309
概要
Decaline is a macrolide.
名称と識別子
- 優先名称
- (14S,15aS,21S)-10,11,15,15a,16,17,18,19-Octahydro-2,3-dimethoxy-6,9-etheno-14,21-methano-12H,14H,21H-pyrido(2,1-l)(1,9,13)benzodioxaazacyclohexadecin-12-one
- IUPAC
- (9S,15S,17S)-5,6-dimethoxy-2,18-dioxa-10-azapentacyclo[20.2.2.19,17.03,8.010,15]heptacosa-1(24),3,5,7,22,25-hexaen-19-one
名称と別名
14727-56-1(14S,15aS,21S)-10,11,15,15a,16,17,18,19-Octahydro-2,3-dimethoxy-6,9-etheno-14,21-methano-12H,14H,21H-pyrido(2,1-l)(1,9,13)benzodioxaazacyclohexadecin-12-one(14S,15aS,21S)-10,11,15,15a,16,17,18,19-Octahydro-2,3-dimethoxy-6,9-etheno-14,21-methano-12H,14H,21H-pyrido[2,1-l][1,9,13]benzodioxaazacyclohexadecin-12-oneRefChem:204745Decaline(12S,14S,19AS)-24,25-dimethoxy-11,13,14,16,17,18,19,19a-octahydro-12H-3,8-dioxa-1(4,2)-quinolizina-2(1,2),4(1,4)-dibenzenacyclooctaphan-7-one(9S,15S,17S)-5,6-dimethoxy-2,18-dioxa-10-azapentacyclo[20.2.2.19,17.03,8.010,15]heptacosa-1(24),3,5,7,22,25-hexaen-19-onestarbld0040944SCHEMBL22723CHEBI:4345orb1697522DTXSID00933086
名称をさらに表示
AKOS040751471(12S,19aS)-24,25-dimethoxy-11,13,14,16,17,18,19,19a-octahydro-12H-3,8-dioxa-1(4,2)-quinolizina-2(1,2)-benzena-4(1,4)-cyclohexanacyclooctaphan-7-one6,9-etheno-14,21-methano-12H,14H,21H-pyrido(2,1-l)(1,9,13)benzodioxaazacyclohexadecin-12-one, 10,11,15,15a,16,17,18,19-octahydro-2,3-dimethoxy-, (14S-(14R*,15aR*,21R*))-T31292Q27106344(1~2~S,1~4~S,1~9a~S)-2~4~,2~5~-Dimethoxy-1~1~,1~3~,1~4~,1~6~,1~7~,1~8~,1~9~,1~9a~-octahydro-1~2~H-3,8-dioxa-1(4,2)-quinolizina-2(1,2),4(1,4)-dibenzenacyclooctaphan-7-one6,9-Etheno-14,21-methano-12H,14H,21H-pyrido[2,1-l][1,9,13]benzodioxaazacyclohexadecin-12-one, 10,11,15,15a,16,17,18,19-octahydro-2,3-dimethoxy-, (14S,15aS,21S)-8,9-Dimethoxy-1,3,4,16,17,20,21,21a-octahydro-2H,6H,18H-12,15-etheno-6,20-methanopyrido[2,1-l][1,9,13]benzodioxazacyclohexadecin-18-one
物性
構造計算による物性
- XLogP
- 4.3
- 極性表面積
- 57.2 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 6
- 回転可能結合数
- 2
- 重原子数
- 32
- 形式電荷
- 0
- 複雑度
- 636
関連反応
0 件
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