Aeruginopeptin 95B
基本情報
- 標準SMILES
CCC(C)C1NC(=O)C(Cc2ccccc2)N(C)C(=O)C(C(C)O)N2C(=O)C(CCC2O)NC(=O)C(CC2C=CC(O)CC2)NC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)C(NC(=O)C(O)Cc2ccc(O)cc2)C(C)O)C(C)OC1=O- InChIKey
TUPDMLYCDOSVAR-UHFFFAOYSA-N- 分子式
- C56H79N9O17
- 平均分子量
- 1,150.3 g/mol
- 単同位体質量
- 1,149.55939209
概要
Aeruginopeptin 95B is a cyclodepsipeptide.
名称と識別子
- 優先名称
- Aeruginopeptin 95B
- IUPAC
- N-[5-benzyl-8-butan-2-yl-21-hydroxy-15-[(4-hydroxycyclohex-2-en-1-yl)methyl]-2-(1-hydroxyethyl)-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[3-hydroxy-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]pentanediamide
名称と別名
Aeruginopeptin 95BN1-((2S,5S,8S,11S,12S,15S,18S,21R)-5-benzyl-8-((S)-sec-butyl)-21-hydroxy-15-((4-hydroxycyclohex-2-en-1-yl)methyl)-2-((R)-1-hydroxyethyl)-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo(16.3.1)docosan-12-yl)-2-(3-hydroxy-2-(2-hydroxy-3-(4-hydroxyphenyl)propanamido)butanamido)pentanediamideN1-((2S,5S,8S,11S,12S,15S,18S,21R)-5-benzyl-8-((S)-sec-butyl)-21-hydroxy-15-((4-hydroxycyclohex-2-en-1-yl)methyl)-2-((R)-1-hydroxyethyl)-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl)-2-(3-hydroxy-2-(2-hydroxy-3-(4-hydroxyphenyl)propanamido)butanamido)pentanediamideRefChem:109891CHEBI:80073DTXSID601334507Q27149226N-[2-Hydroxy-3-(4-hydroxyphenyl)propanoyl]threonyl-N~1~-[5-benzyl-8-(butan-2-yl)-21-hydroxy-15-[(4-hydroxycyclohex-2-en-1-yl)methyl]-2-(1-hydroxyethyl)-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]glutamamideN-[5-benzyl-8-butan-2-yl-21-hydroxy-15-[(4-hydroxycyclohex-2-en-1-yl)methyl]-2-(1-hydroxyethyl)-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[3-hydroxy-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]pentanediamide
物性
構造計算による物性
- XLogP
- 0.5
- 極性表面積
- 406 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
- 19
- 重原子数
- 82
- 形式電荷
- 0
- 複雑度
- 2,280
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