(7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-2-[(ethoxycarbonyl)oxy]-15,17-dihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1,3,5(28),9,19,21,25-heptaen-13-yl acetate

• ChemBase编号: 212158
• 分子式: C40H49NO14
• 平均质量: 767.81536
• 单一同位素质量: 767.31530525
• SMILES: c12c3c4c(c(c1O[C@@](C2=O)(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)NC(=CC3=O)C4=O)/C)C)O)C)O)C)OC(=O)C)C)OC)C)C)OC(=O)OCC
• Canonical SMILES: CCOC(=O)Oc1c(C)c2O[C@]3(C(=O)c2c2c1C(=O)C(=CC2=O)NC(=O)/C(=C\C=C\[C@H](C)[C@H](O)[C@H]([C@@H]([C@@H]([C@@H]([C@@H]([C@H](/C=C/O3)OC)C)OC(=O)C)C)O)C)/C)C
• InChI: InChI=1S/C40H49NO14/c1-11-51-39(49)54-35-23(7)36-30-28-26(43)17-25(33(46)29(28)35)41-38(48)19(3)14-12-13-18(2)31(44)21(5)32(45)22(6)34(53-24(8)42)20(4)27(50-10)15-16-52-40(9,55-36)37(30)47/h12-18,20-22,27,31-32,34,44-45H,11H2,1-10H3,(H,41,48)/b13-12+,16-15+,19-14-/t18-,20+,21+,22-,27-,31-,32-,34+,40-/m0/s1
• InChIKey: WEKRKEBBFNVTEV-BYLQBDTLSA-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)-2-[(ethoxycarbonyl)oxy]-15,17-dihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^4,^7.0^5,^2^8]triaconta-1,3,5(28),9,19,21,25-heptaen-13-yl acetate
• IUPAC传统名: (7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-2-[(ethoxycarbonyl)oxy]-15,17-dihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^4,^7.0^5,^2^8]triaconta-1,3,5(28),9,19,21,25-heptaen-13-yl acetate

登记号

• PubChem SID: 164268068
• PubChem CID: 16404289

理论计算性质

• Acid pKa: 10.833482
• 质子受体: 12
• 质子供体: 3
• LogD (pH = 5.5): 3.6252909
• LogD (pH = 7.4): 3.6251373
• Log P: 3.6252928
• 摩尔折射率: 201.2408 cm^3
• 极化性: 76.757675 Å^3
• 极化表面积: 210.29 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