(7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-13-(acetyloxy)-15,17-dihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-26-(pyrrolidin-1-yl)-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-2-yl 2-methylpropanoate

• ChemBase编号: 203945
• 分子式: C45H58N2O13
• 平均质量: 834.94762
• 单一同位素质量: 834.39388993
• 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]([C@@H]([C@H]([C@H](/C=C/C=C(\C(=O)N2)/C)C)O)C)O)C)OC(=O)C)C)OC)C)C)OC(=O)C(C)C)N1CCCC1
• Canonical SMILES: CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C2=O)c2C(=O)C(=C(C(=O)c2c(c3C)OC(=O)C(C)C)NC(=O)/C(=C\C=C\[C@@H]([C@@H]([C@H]([C@@H]([C@@H]([C@@H]([C@@H]1C)OC(=O)C)C)O)C)O)C)/C)N1CCCC1
• InChI: InChI=1S/C45H58N2O13/c1-21(2)44(55)59-40-27(8)41-32-30-31(40)37(51)33(34(38(30)52)47-18-12-13-19-47)46-43(54)23(4)16-14-15-22(3)35(49)25(6)36(50)26(7)39(58-28(9)48)24(5)29(56-11)17-20-57-45(10,60-41)42(32)53/h14-17,20-22,24-26,29,35-36,39,49-50H,12-13,18-19H2,1-11H3,(H,46,54)/b15-14+,20-17+,23-16-/t22-,24+,25+,26-,29-,35-,36-,39+,45-/m0/s1
• InChIKey: ZUADJZOWTIKNGE-ZBDMZDPPSA-N

名称和登记号

名称

• IUPAC标准名: (7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-13-(acetyloxy)-15,17-dihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-26-(pyrrolidin-1-yl)-8,30-dioxa-24-azatetracyclo[23.3.1.1^4,^7.0^5,^2^8]triaconta-1(28),2,4,9,19,21,25-heptaen-2-yl 2-methylpropanoate
• IUPAC传统名: (7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-13-(acetyloxy)-15,17-dihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-26-(pyrrolidin-1-yl)-8,30-dioxa-24-azatetracyclo[23.3.1.1^4,^7.0^5,^2^8]triaconta-1(28),2,4,9,19,21,25-heptaen-2-yl 2-methylpropanoate

登记号

• PubChem SID: 164259855
• PubChem CID: 16401023

理论计算性质

• Acid pKa: 12.551685
• 质子受体: 12
• 质子供体: 3
• LogD (pH = 5.5): 3.9583027
• LogD (pH = 7.4): 3.9583004
• Log P: 3.958303
• 摩尔折射率: 225.3052 cm^3
• 极化性: 85.62434 Å^3
• 极化表面积: 204.3 Å^2
• 可自由旋转的化学键: 7
• 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