N-[(10S)-14-[(2-{[(10S)-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}ethyl)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: 182123
• 分子式: C44H50N4O10
• 平均质量: 794.8886
• 单一同位素质量: 794.35269382
• SMILES: c12c(cc(=O)c(cc2)NCCNc2c(=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)NCCNc2ccc3c(cc2=O)[C@H](CCc2c3c(OC)c(c(c2)OC)OC)NC(=O)C)NC(=O)C)cc(c1OC)OC
• InChI: InChI=1S/C44H50N4O10/c1-23(49)47-31-13-9-25-19-37(53-3)41(55-5)43(57-7)39(25)27-11-15-33(35(51)21-29(27)31)45-17-18-46-34-16-12-28-30(22-36(34)52)32(48-24(2)50)14-10-26-20-38(54-4)42(56-6)44(58-8)40(26)28/h11-12,15-16,19-22,31-32H,9-10,13-14,17-18H2,1-8H3,(H,45,51)(H,46,52)(H,47,49)(H,48,50)/t31-,32-/m0/s1
• InChIKey: UYGRWATYDHMZNW-ACHIHNKUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(10S)-14-[(2-{[(10S)-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}ethyl)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-[(2-{[(10S)-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}ethyl)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: 164238033
• PubChem CID: 16395364

理论计算性质

• Acid pKa: 14.866235
• 质子受体: 12
• 质子供体: 4
• LogD (pH = 5.5): 2.115013
• LogD (pH = 7.4): 2.1175637
• Log P: 2.1175964
• 摩尔折射率: 224.144 cm^3
• 极化性: 83.565865 Å^3
• 极化表面积: 171.78 Å^2
• 可自由旋转的化学键: 13
• 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