2-[4-({[(1R)-1-{[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-4-{[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl}-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-19-yl]carbamoyl}-2-phenylethyl]carbamoyl}methyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetraazacyclododecan-1-yl]acetic acid

• ChemBase编号: 130512
• 分子式: C65H92N14O18S2
• 平均质量: 1421.63898
• 单一同位素质量: 1420.61554417
• SMILES: C[C@H]([C@H]1C(=O)N[C@@H](CSSC[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N1)CCCCN)Cc1c[nH]c2ccccc12)Cc1ccc(cc1)O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)CN1CCN(CCN(CCN(CC1)CC(=O)O)CC(=O)O)CC(=O)O)C(=O)N[C@H](CO)[C@@H](C)O)O
• Canonical SMILES: NCCCC[C@H]1NC(=O)[C@H](NC(=O)[C@H](Cc2ccc(cc2)O)NC(=O)[C@@H](CSSC[C@H](NC(=O)[C@@H](NC1=O)[C@H](O)C)C(=O)N[C@@H]([C@H](O)C)CO)NC(=O)[C@@H](Cc1ccccc1)NC(=O)CN1CCN(CCN(CCN(CC1)CC(=O)O)CC(=O)O)CC(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C65H92N14O18S2/c1-39(81)51(36-80)72-64(96)53-38-99-98-37-52(73-60(92)48(28-41-10-4-3-5-11-41)68-54(84)32-76-20-22-77(33-55(85)86)24-26-79(35-57(89)90)27-25-78(23-21-76)34-56(87)88)63(95)70-49(29-42-15-17-44(83)18-16-42)61(93)71-50(30-43-31-67-46-13-7-6-12-45(43)46)62(94)69-47(14-8-9-19-66)59(91)75-58(40(2)82)65(97)74-53/h3-7,10-13,15-18,31,39-40,47-53,58,67,80-83H,8-9,14,19-30,32-38,66H2,1-2H3,(H,68,84)(H,69,94)(H,70,95)(H,71,93)(H,72,96)(H,73,92)(H,74,97)(H,75,91)(H,85,86)(H,87,88)(H,89,90)/t39-,40-,47+,48-,49+,50-,51-,52+,53+,58+/m1/s1
• InChIKey: RZHKDBRREKOZEW-AAXZNHDCSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({[(1R)-1-{[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-4-{[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl}-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-19-yl]carbamoyl}-2-phenylethyl]carbamoyl}methyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetraazacyclododecan-1-yl]acetic acid
• IUPAC传统名: edotreotide
• 别名: Edotreotide

登记号

• CAS号: 204318-14-9
• PubChem SID: 162224791
• PubChem CID: 158782
• 美国药典/FDA物质标识码: U194AS08HZ
• 维基百科标题: Edotreotide

理论计算性质

• Acid pKa: 1.3183482
• 质子受体: 23
• 质子供体: 17
• LogD (pH = 5.5): -11.190346
• LogD (pH = 7.4): -11.205411
• Log P: -11.183533
• 摩尔折射率: 364.9654 cm^3
• 极化性: 143.85587 Å^3
• 极化表面积: 480.39 Å^2
• 可自由旋转的化学键: 26
• 里宾斯基五规则: false