N-[(10S)-14-[(6-{[(10R)-10-acetamido-3,4,5-trimethoxy-13-oxotricyclo[9.5.0.02,7]hexadeca-1(16),2,4,6,11,14-hexaen-14-yl]amino}hexyl)amino]-3,4,5-trimethoxy-13-oxotricyclo[9.5.0.02,7]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]acetamide

• ChemBase编号: 183285
• 分子式: C48H58N4O10
• 平均质量: 850.99492
• 单一同位素质量: 850.41529408
• SMILES: c12c(cc(=O)c(cc2)NCCCCCCNc2c(=O)cc3c(c4c(c(c(cc4CC[C@H]3NC(=O)C)OC)OC)OC)cc2)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: COc1c2c(CC[C@@H](c3c2ccc(c(=O)c3)NCCCCCCNc2ccc3c(cc2=O)[C@@H](CCc2c3c(OC)c(c(c2)OC)OC)NC(=O)C)NC(=O)C)cc(c1OC)OC
• InChI: InChI=1S/C48H58N4O10/c1-27(53)51-35-17-13-29-23-41(57-3)45(59-5)47(61-7)43(29)31-15-19-37(39(55)25-33(31)35)49-21-11-9-10-12-22-50-38-20-16-32-34(26-40(38)56)36(52-28(2)54)18-14-30-24-42(58-4)46(60-6)48(62-8)44(30)32/h15-16,19-20,23-26,35-36H,9-14,17-18,21-22H2,1-8H3,(H,49,55)(H,50,56)(H,51,53)(H,52,54)/t35-,36+
• InChIKey: UFHDLEVLWORPKO-TYHGNQNSSA-N

名称和登记号

名称

• IUPAC标准名: N-[(10S)-14-[(6-{[(10R)-10-acetamido-3,4,5-trimethoxy-13-oxotricyclo[9.5.0.0^2,^7]hexadeca-1(16),2,4,6,11,14-hexaen-14-yl]amino}hexyl)amino]-3,4,5-trimethoxy-13-oxotricyclo[9.5.0.0^2,^7]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]acetamide
• IUPAC传统名: N-[(10S)-14-[(6-{[(10R)-10-acetamido-3,4,5-trimethoxy-13-oxotricyclo[9.5.0.0^2,^7]hexadeca-1(16),2,4,6,11,14-hexaen-14-yl]amino}hexyl)amino]-3,4,5-trimethoxy-13-oxotricyclo[9.5.0.0^2,^7]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]acetamide

登记号

• PubChem SID: 164239195
• PubChem CID: 16395660

理论计算性质

• Acid pKa: 14.872932
• 质子受体: 12
• 质子供体: 4
• LogD (pH = 5.5): 3.5603704
• LogD (pH = 7.4): 3.5837538
• Log P: 3.5840561
• 摩尔折射率: 242.856 cm^3
• 极化性: 90.91654 Å^3
• 极化表面积: 171.78 Å^2
• 可自由旋转的化学键: 17
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds