基本情報
- 標準SMILES
C/C=C1/NC(=O)[C@H](C(C)C)NC(=O)[C@H](O)[C@@H]([C@@H](C)CCCCCCCCCCC(=O)CCC)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H]([C@@H](C)OC)NC(=O)[C@@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O- InChIKey
MUPONHUIXXXUHO-KLTDWDBASA-N- 分子式
- C59H100N12O17
- 平均分子量
- 1,249.5 g/mol
- 単同位体質量
- 1,248.73293977
概要
Minutibetaamide E is a keratan 6'-sulfate and an azamacrocycle.
名称と識別子
- 優先名称
- Minutissamide E
- IUPAC
- 3-[(3S,6S,9R,12S,15S,18S,21E,24S,27R,28R,31S)-3-(2-amino-2-oxoethyl)-21-ethylidene-27-hydroxy-15,18-bis[(1R)-1-hydroxyethyl]-6-[(1R)-1-methoxyethyl]-4,9-dimethyl-2,5,8,11,14,17,20,23,26,30-decaoxo-28-[(2S)-13-oxohexadecan-2-yl]-24-propan-2-yl-1,4,7,10,13,16,19,22,25,29-decazabicyclo[29.3.0]tetratriacontan-12-yl]propanamide
名称と別名
Minutissamide E3-[(3S,6S,9R,12S,15S,18S,21E,24S,27R,28R,31S)-3-(2-amino-2-oxoethyl)-21-ethylidene-27-hydroxy-15,18-bis[(1R)-1-hydroxyethyl]-6-[(1R)-1-methoxyethyl]-4,9-dimethyl-2,5,8,11,14,17,20,23,26,30-decaoxo-28-[(2S)-13-oxohexadecan-2-yl]-24-propan-2-yl-1,4,7,10,13,16,19,22,25,29-decazabicyclo[29.3.0]tetratriacontan-12-yl]propanamide3-((3R,4R,7S,13S,16S,19S,22R,25S,28S,33aS,E)-28-(2-amino-2-oxoethyl)-10-ethylidene-4-hydroxy-13,16-bis((R)-1-hydroxyethyl)-7-isopropyl-25-((R)-1-methoxyethyl)-22,27-dimethyl-1,5,8,11,14,17,20,23,26,29-decaoxo-3-((S)-13-oxohexadecan-2-yl)dotriacontahydro-1H-pyrrolo(2,1-c)(1,4,7,10,13,16,19,22,25,28)decaazacyclohentriacontin-19-yl)propanamide3-((3R,4R,7S,13S,16S,19S,22R,25S,28S,33aS,E)-28-(2-amino-2-oxoethyl)-10-ethylidene-4-hydroxy-13,16-bis((R)-1-hydroxyethyl)-7-isopropyl-25-((R)-1-methoxyethyl)-22,27-dimethyl-1,5,8,11,14,17,20,23,26,29-decaoxo-3-((S)-13-oxohexadecan-2-yl)dotriacontahydro-1H-pyrrolo[2,1-c][1,4,7,10,13,16,19,22,25,28]decaazacyclohentriacontin-19-yl)propanamide3-((3S,6S,9R,12S,15S,18S,21E,24S,27R,28R,31S)-3-(2-amino-2-oxoethyl)-21-ethylidene-27-hydroxy-15,18-bis((1R)-1-hydroxyethyl)-6-((1R)-1-methoxyethyl)-4,9-dimethyl-2,5,8,11,14,17,20,23,26,30-decaoxo-28-((2S)-13-oxohexadecan-2-yl)-24-propan-2-yl-1,4,7,10,13,16,19,22,25,29-decazabicyclo(29.3.0)tetratriacontan-12-yl)propanamideRefChem:1589773-((3R,4R,7S,10E,13S,16S,19S,22R,25S,28S,33AS)-10-ethylidene-1,4,5,8,11,14,17,20,23-nonahydroxy-28-((C-hydroxycarbonimidoyl)methyl)-13,16-bis((1R)-1-hydroxyethyl)-25-((1R)-1-methoxyethyl)-22,27-dimethyl-26,29-dioxo-3-((2S)-13-oxohexadecan-2-yl)-7-(propan-2-yl)-3H,4H,7H,10H,13H,16H,19H,22H,25H,26H,27H,28H,29H,31H,32H,33H,33ah-pyrrolo(2,1-c)1,4,7,10,13,16,19,22,25,28-decaazacyclohentriacontan-19-yl)propanimidate3-[(3R,4R,7S,10E,13S,16S,19S,22R,25S,28S,33AS)-10-ethylidene-1,4,5,8,11,14,17,20,23-nonahydroxy-28-[(C-hydroxycarbonimidoyl)methyl]-13,16-bis[(1R)-1-hydroxyethyl]-25-[(1R)-1-methoxyethyl]-22,27-dimethyl-26,29-dioxo-3-[(2S)-13-oxohexadecan-2-yl]-7-(propan-2-yl)-3H,4H,7H,10H,13H,16H,19H,22H,25H,26H,27H,28H,29H,31H,32H,33H,33ah-pyrrolo[2,1-c]1,4,7,10,13,16,19,22,25,28-decaazacyclohentriacontan-19-yl]propanimidateMinutibetaamide ECHEMBL2148016CHEBI:213736DTXSID701046579
データベース識別子
- PubChem CID
- 71458331
- DTXSID
DTXSID701046579- ChEMBL
CHEMBL2148016- ChEBI
CHEBI:213736
物性
構造計算による物性
- XLogP
- 1.3
- 極性表面積
- 447 Ų
- 水素結合供与体数
- 13
- 水素結合受容体数
- 17
- 回転可能結合数
- 24
- 重原子数
- 88
- 形式電荷
- 0
- 複雑度
- 2,460
関連反応
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化合物ノート
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