(7S,9E,11S,12R,13R,14S,15S,19S,20S,21E,23Z,32R)-2-hydroxy-11-methoxy-3,7,12,14,17,17,20,24,32-nonamethyl-6,25,29,31-tetraoxo-28-(pyrrolidin-1-yl)-8,16,18,33-tetraoxa-26-azapentacyclo[25.3.1.14,7.115,19.05,30]tritriaconta-1(30),2,4,9,21,23,27-heptaen-13-yl acetate

• ChemBase编号: 195108
• 分子式: C44H56N2O12
• 平均质量: 804.92164
• 单一同位素质量: 804.38332524
• SMILES: C12=C(C(=O)c3c(C1=O)c(c(c1c3C(=O)[C@](O1)(O/C=C/[C@@H]([C@H]([C@H]([C@H]([C@@H]1[C@@H]([C@@H](OC(O1)(C)C)[C@H](/C=C/C=C(\C(=O)N2)/C)C)C)C)OC(=O)C)C)OC)C)C)O)N1CCCC1
• Canonical SMILES: CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C2=O)c2C(=O)C(=C(C(=O)c2c(c3C)O)NC(=O)/C(=C\C=C\[C@@H]([C@H]2[C@H]([C@@H]([C@@H]([C@@H]([C@@H]1C)OC(=O)C)C)OC(C)(C)O2)C)C)/C)N1CCCC1
• InChI: InChI=1S/C44H56N2O12/c1-21-15-14-16-22(2)42(52)45-32-33(46-18-12-13-19-46)36(50)29-30(35(32)49)34(48)24(4)40-31(29)41(51)44(10,58-40)54-20-17-28(53-11)23(3)38(55-27(7)47)26(6)39-25(5)37(21)56-43(8,9)57-39/h14-17,20-21,23,25-26,28,37-39,48H,12-13,18-19H2,1-11H3,(H,45,52)/b15-14+,20-17+,22-16-/t21-,23+,25+,26+,28-,37-,38+,39-,44-/m0/s1
• InChIKey: LCMBEQGDYIBKDI-FZLNEBMJSA-N

名称和登记号

名称

• IUPAC标准名: (7S,9E,11S,12R,13R,14S,15S,19S,20S,21E,23Z,32R)-2-hydroxy-11-methoxy-3,7,12,14,17,17,20,24,32-nonamethyl-6,25,29,31-tetraoxo-28-(pyrrolidin-1-yl)-8,16,18,33-tetraoxa-26-azapentacyclo[25.3.1.1^4,^7.1^1^5,^1^9.0^5,^3^0]tritriaconta-1(30),2,4,9,21,23,27-heptaen-13-yl acetate
• IUPAC传统名: (7S,9E,11S,12R,13R,14S,15S,19S,20S,21E,23Z,32R)-2-hydroxy-11-methoxy-3,7,12,14,17,17,20,24,32-nonamethyl-6,25,29,31-tetraoxo-28-(pyrrolidin-1-yl)-8,16,18,33-tetraoxa-26-azapentacyclo[25.3.1.1^4,^7.1^1^5,^1^9.0^5,^3^0]tritriaconta-1(30),2,4,9,21,23,27-heptaen-13-yl acetate

登记号

• PubChem SID: 164251018
• PubChem CID: 16398496

理论计算性质

• Acid pKa: 7.9791017
• 质子受体: 12
• 质子供体: 2
• LogD (pH = 5.5): 5.154953
• LogD (pH = 7.4): 5.0558076
• Log P: 5.156379
• 摩尔折射率: 219.1593 cm^3
• 极化性: 83.03822 Å^3
• 极化表面积: 176.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds