3-[30-(2-Amino-1-hydroxy-2-oxoethyl)-27-(butan-2-yl)-9-hexyl-6,33-bis(1-hydroxyethyl)-15,21-bis(1-hydroxy-2-methylpropyl)-18,26-dimethyl-3-(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28,31,34-dodecaoxo-12-(propan-2-yl)octatriacontahydropyrrolo[1,2-a][1,4,7,10,13,16,19,22,25,28,31,34]dodecaazacyclohexatriacontin-24-yl]propanamide
基本情報
- 標準SMILES
CCCCCCC1NC(=O)C(C(C)O)NC(=O)C(CC(C)C)NC(=O)C2CCCN2C(=O)C(C(C)O)NC(=O)C(C(O)C(N)=O)NC(=O)C(C(C)CC)N(C)C(=O)C(CCC(N)=O)NC(=O)C(C(O)C(C)C)NC(=O)C(C)NC(=O)C(C(O)C(C)C)NC(=O)C(C(C)C)NC1=O- InChIKey
YAHAJTYFWXJYRD-UHFFFAOYSA-N- 分子式
- C63H110N14O19
- 平均分子量
- 1,367.6 g/mol
- 単同位体質量
- 1,366.80716733
概要
cyclo[DL-Ala-DL-Leu(3-OH)-DL-Gln-DL-N(Me)xiIle-DL-Asn(3-OH)-DL-xiThr-DL-Pro-DL-Leu-DL-xiThr-DL-Nle(Et)-DL-Val-DL-Leu(3-OH)] has been reported in Anabaena laxa with data available.
名称と識別子
- 優先名称
- 3-[30-(2-Amino-1-hydroxy-2-oxoethyl)-27-(butan-2-yl)-9-hexyl-6,33-bis(1-hydroxyethyl)-15,21-bis(1-hydroxy-2-methylpropyl)-18,26-dimethyl-3-(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28,31,34-dodecaoxo-12-(propan-2-yl)octatriacontahydropyrrolo[1,2-a][1,4,7,10,13,16,19,22,25,28,31,34]dodecaazacyclohexatriacontin-24-yl]propanamide
- IUPAC
- 3-[6-(2-amino-1-hydroxy-2-oxoethyl)-9-butan-2-yl-27-hexyl-3,30-bis(1-hydroxyethyl)-15,21-bis(1-hydroxy-2-methylpropyl)-10,18-dimethyl-33-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35-dodecaoxo-24-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31,34-dodecazabicyclo[34.3.0]nonatriacontan-12-yl]propanamide
名称と別名
DTXSID6013195433-[30-(2-Amino-1-hydroxy-2-oxoethyl)-27-(butan-2-yl)-9-hexyl-6,33-bis(1-hydroxyethyl)-15,21-bis(1-hydroxy-2-methylpropyl)-18,26-dimethyl-3-(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28,31,34-dodecaoxo-12-(propan-2-yl)octatriacontahydropyrrolo[1,2-a][1,4,7,10,13,16,19,22,25,28,31,34]dodecaazacyclohexatriacontin-24-yl]propanamide
データベース識別子
- PubChem CID
- 155802434
- DTXSID
DTXSID601319543
物性
構造計算による物性
- XLogP
- 2.5
- 極性表面積
- 519 Ų
- 水素結合供与体数
- 17
- 水素結合受容体数
- 19
- 回転可能結合数
- 21
- 重原子数
- 96
- 形式電荷
- 0
- 複雑度
- 2,720
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