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

• ChemBase编号: 195043
• 分子式: C40H52N2O12
• 平均质量: 752.84708
• 单一同位素质量: 752.35202511
• 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)O)NCCC
• Canonical SMILES: CCCNC1=C2NC(=O)/C(=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@@H]([C@@H]([C@@H]([C@H](/C=C/O[C@@]3(C(=O)c4c(C1=O)c(C2=O)c(O)c(c4O3)C)C)OC)C)OC(=O)C)C)/C
• InChI: InChI=1S/C40H52N2O12/c1-11-16-41-29-30-35(48)27-26(34(29)47)28-37(23(7)33(27)46)54-40(9,38(28)49)52-17-15-25(51-10)20(4)36(53-24(8)43)22(6)32(45)21(5)31(44)18(2)13-12-14-19(3)39(50)42-30/h12-15,17-18,20-22,25,31-32,36,41,44-46H,11,16H2,1-10H3,(H,42,50)/b13-12+,17-15+,19-14-/t18-,20+,21+,22-,25-,31-,32-,36+,40-/m0/s1
• InChIKey: KMESBDBRGIBJDJ-CINLJQABSA-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)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-26-(propylamino)-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-13-yl acetate
• IUPAC传统名: (7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-26-(propylamino)-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-13-yl acetate

登记号

• PubChem SID: 164250953
• PubChem CID: 16398483

理论计算性质

• Acid pKa: 7.980131
• 质子受体: 12
• 质子供体: 5
• LogD (pH = 5.5): 3.5430171
• LogD (pH = 7.4): 3.4440796
• Log P: 3.5444396
• 摩尔折射率: 203.3892 cm^3
• 极化性: 77.000015 Å^3
• 极化表面积: 207.02 Å^2
• 可自由旋转的化学键: 6
• 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