(2S,5R,8S,11R,12S,15S,18S,19S,21E)-18-[(3R,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylheptyl]-1,2,5,12,15,19-hexamethyl-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacos-21-ene-11,22-dicarboxylic acid

• ChemBase编号: 4230
• 分子式: C46H71N7O12
• 平均质量: 914.09564
• 单一同位素质量: 913.51607075
• SMILES: CO[C@H](Cc1ccccc1)[C@@H](C)C[C@H](C)CC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](C)[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)[C@H](C)N(C)C(=O)CC/C(=N\C(=O)[C@H]1C)/C(=O)O)C(=O)O
• Canonical SMILES: CO[C@@H]([C@H](C[C@@H](CC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](C)[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@@H](N(C(=O)CC/C(=N\C(=O)[C@H]1C)/C(=O)O)C)C)C)C(=O)O)C)C)Cc1ccccc1
• InChI: InChI=1S/C46H71N7O12/c1-24(2)21-35-44(60)52-38(46(63)64)28(6)40(56)47-29(7)41(57)49-33(18-17-25(3)22-26(4)36(65-11)23-32-15-13-12-14-16-32)27(5)39(55)50-34(45(61)62)19-20-37(54)53(10)31(9)43(59)48-30(8)42(58)51-35/h12-16,24-31,33,35-36,38H,17-23H2,1-11H3,(H,47,56)(H,48,59)(H,49,57)(H,51,58)(H,52,60)(H,61,62)(H,63,64)/b50-34+/t25-,26+,27+,28+,29+,30-,31+,33+,35+,36?,38-/m1/s1
• InChIKey: QFLFLIKKNNTVJN-UVBUBSSPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,5R,8S,11R,12S,15S,18S,19S,21E)-18-[(3R,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylheptyl]-1,2,5,12,15,19-hexamethyl-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacos-21-ene-11,22-dicarboxylic acid
• IUPAC传统名: (2S,5R,8S,11R,12S,15S,18S,19S,21E)-18-[(3R,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylheptyl]-1,2,5,12,15,19-hexamethyl-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacos-21-ene-11,22-dicarboxylic acid
• 别名: (2S,5R,8S,11R,12S,15S,18S,19S,E)-8-ISOBUTYL-18-((5S,6S)-6-METHOXY-3,5-DIMETHYL-7-PHENYLHEPTYL)-1,2,5,12,15,19-HEXAMETHYL-3,6,9,13,16,20,25-HEPTAOXO-1,4,7,10,14,17,21-HEPTAAZACYCLOPENTACOS-21-ENE-11,22-DICARBOXYLIC ACID

登记号

• PubChem SID: 46505619; 160967662
• PubChem CID: 46937013

理论计算性质

JChem

• Acid pKa: 2.904881
• 质子受体: 13
• 质子供体: 7
• LogD (pH = 5.5): -1.5074506
• LogD (pH = 7.4): -4.054351
• Log P: 2.6830435
• 摩尔折射率: 237.4916 cm^3
• 极化性: 93.1403 Å^3
• 极化表面积: 279.07 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 2.25
• LOG S: -5.16
• 溶解度: 6.39e-03 g/l

详细说明

DrugBank - DB04675

Drug information: experimental