(2S,3R)-2-{[(4R,7S,10S,13R,16S,19R)-19-[(2R)-2-amino-3-phenylpropanamido]-10-(4-aminobutyl)-16-benzyl-7-(1-hydroxyethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]formamido}-3-hydroxybutanoic acid

• ChemBase编号: 130474
• 分子式: C49H64N10O11S2
• 平均质量: 1033.22286
• 单一同位素质量: 1032.41974492
• SMILES: C[C@@H](O)[C@@H](C(=O)O)NC(=O)[C@H]1CSSC[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(C)O)C(=O)N1
• Canonical SMILES: NCCCC[C@@H]1NC(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CSSC[C@@H](NC(=O)[C@H](NC1=O)C(O)C)C(=O)N[C@H](C(=O)O)[C@H](O)C)NC(=O)[C@@H](Cc1ccccc1)N)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C49H64N10O11S2/c1-27(60)40-48(68)57-39(47(67)59-41(28(2)61)49(69)70)26-72-71-25-38(56-42(62)33(51)21-29-13-5-3-6-14-29)46(66)54-36(22-30-15-7-4-8-16-30)44(64)55-37(23-31-24-52-34-18-10-9-17-32(31)34)45(65)53-35(43(63)58-40)19-11-12-20-50/h3-10,13-18,24,27-28,33,35-41,52,60-61H,11-12,19-23,25-26,50-51H2,1-2H3,(H,53,65)(H,54,66)(H,55,64)(H,56,62)(H,57,68)(H,58,63)(H,59,67)(H,69,70)/t27?,28-,33-,35+,36+,37-,38+,39+,40+,41+/m1/s1
• InChIKey: KEKAEHDXIJNAIJ-TWVRELQASA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R)-2-{[(4R,7S,10S,13R,16S,19R)-19-[(2R)-2-amino-3-phenylpropanamido]-10-(4-aminobutyl)-16-benzyl-7-(1-hydroxyethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]formamido}-3-hydroxybutanoic acid
• IUPAC传统名: (2S,3R)-2-{[(4R,7S,10S,13R,16S,19R)-19-[(2R)-2-amino-3-phenylpropanamido]-10-(4-aminobutyl)-16-benzyl-7-(1-hydroxyethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]formamido}-3-hydroxybutanoic acid
• 别名: Octreotate

登记号

• PubChem SID: 162224753
• PubChem CID: 71308309
• 维基百科标题: Octreotate

理论计算性质

• Acid pKa: 3.003149
• 质子受体: 13
• 质子供体: 13
• LogD (pH = 5.5): -5.2879715
• LogD (pH = 7.4): -3.6180282
• Log P: -3.184091
• 摩尔折射率: 269.637 cm^3
• 极化性: 106.91813 Å^3
• 极化表面积: 349.29 Å^2
• 可自由旋转的化学键: 17
• 里宾斯基五规则: false