基本情報
- CAS
82564-36-1- 標準SMILES
CC[C@@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12- InChIKey
LWEABIUVMWANJF-UMRLHMAQSA-N- 分子式
- C30H37N5O5
- 平均分子量
- 547.6 g/mol
- 単同位体質量
- 547.2794693
概要
Ergobutyrine has been reported in Claviceps purpurea with data available.
名称と識別子
- 優先名称
- Ergobutyrine
- IUPAC
- (6aR,9R)-N-[(1S,2S,4R,7R)-7-ethyl-2-hydroxy-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
名称と別名
Ergobutyrine82564-36-1Ergotaman-3',6',18-trione, 5'-ethyl-12'-hydroxy-2'-(1-methylethyl)-, (5'alpha)-(4R,7R)-N-((1S,2S,4R,7S)-7-Ethyl-2-hydroxy-5,8-dioxo-4-(propan-2-yl)-3-oxa-6,9-diazatricyclo(7.3.0.0,)dodecan-4-yl)-6-methyl-6,11-diazatetracyclo(7.6.1.0,.0,)hexadeca-1(16),2,9,12,14-pentaene-4-carboximidate(4R,7R)-N-[(1S,2S,4R,7S)-7-Ethyl-2-hydroxy-5,8-dioxo-4-(propan-2-yl)-3-oxa-6,9-diazatricyclo[7.3.0.0,]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0,.0,]hexadeca-1(16),2,9,12,14-pentaene-4-carboximidate(6aR,9R)-N-((1S,2S,4R,7R)-7-ethyl-2-hydroxy-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo(7.3.0.02,6)dodecan-4-yl)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo(4,3-fg)quinoline-9-carboxamide(6aR,9R)-N-[(1S,2S,4R,7R)-7-ethyl-2-hydroxy-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamideRefChem:137499DTXSID501002789N-[(2R,5R,10aS,10bS)-5-Ethyl-10b-hydroxy-3,6-dioxo-2-(propan-2-yl)octahydro-8H-[1,3]oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl]-6-methyl-9,10-didehydroergoline-8beta-carboximidic acidN-[5-Ethyl-10b-hydroxy-3,6-dioxo-2-(propan-2-yl)octahydro-8H-[1,3]oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl]-6-methyl-9,10-didehydroergoline-8-carboximidic acid
物性
構造計算による物性
- XLogP
- 1.9
- 極性表面積
- 118 Ų
- 水素結合供与体数
- 3
- 水素結合受容体数
- 6
- 回転可能結合数
- 4
- 重原子数
- 40
- 形式電荷
- 0
- 複雑度
- 1,140
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