Cytotoxin D1 (Naja naja atra) | 11061-96-4

• 分子结构分类: 有机化合物 - 有机聚合物 - 多肽
• 英文名称: Cytotoxin D1 (Naja naja atra)
• 英文别名: (2S)-2-[[(4R,7S,10S,13S,16S,19R)-19-[[(3R,8R,11S,14S,17S,20S,23S,26S,29S,32S,35S,38S)-3-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(1R,6R,6aS,9aS,12S,15S,15aS,18S,18aS,21S,21aS,27S,30S,33S,36S,39S,42S,45S,48S,51S,54S,57S,60R,65R,68S,71S,74S,77S,83S,86S,89S,92S,95S,98S)-65-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]amino]-15,15a,33,54,71,95-hexakis(4-aminobutyl)-18a,36,68-tris(2-amino-2-oxoethyl)-48,89-dibenzyl-12-(3-carbamimidamidopropyl)-98-[(1R)-1-hydroxyethyl]-39-(hydroxymethyl)-57,92-bis[(4-hydroxyphenyl)methyl]-9a-methyl-21a,74,86-tris(2-methylpropyl)-30,45,51-tris(2-methylsulfanylethyl)-1a,7a,8,10a,11,13a,14,16a,17,19a,20,22a,26,29,32,35,38,41,44,47,50,53,56,59,66,69,72,75,78,84,87,90,93,96,99-pentatriacontaoxo-18,27,42,77-tetra(propan-2-yl)-3,4,62,63-tetrathia-a,2a,7,8a,10,11a,13,14a,16,17a,19,20a,23a,25,28,31,34,37,40,43,46,49,52,55,58,67,70,73,76,79,85,88,91,94,97-pentatriacontazapentacyclo[58.40.23.021,25.079,83.0102,106]tricosahectane-6-carbonyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-17,35-bis(4-aminobutyl)-29,32-bis(hydroxymethyl)-14-[(4-hydroxyphenyl)methyl]-23,26-bis(2-methylpropyl)-2,10,13,16,19,22,25,28,31,34,37-undecaoxo-11,20-di(propan-2-yl)-5,6-dithia-1,9,12,15,18,21,24,27,30,33,36-undecazabicyclo[36.3.0]hentetracontane-8-carbonyl]amino]-16-(2-amino-2-oxoethyl)-7-(3-carbamimidamidopropyl)-10-(carboxymethyl)-13-[(1R)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-4-amino-4-oxobutanoic acid
• CAS: 11061-96-4
• 化学式: C₂₉₉H₄₈₆N₈₀O₇₈S₁₁
• 分子量: 6802.0
• InChiKey: GCDJGEWSHKXMFB-KLSUCABJSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -13.1
• 重原子数：
  468
• 可旋转键数：
  122
• 环数：
  13.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  2830
• 氢给体数：
  87
• 氢受体数：
  101