(7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-2,15,17-trihydroxy-11-methoxy-26-[4-(4-methoxyphenyl)piperazin-1-yl]-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(28),2,4,9,19,21,25-heptaen-13-yl acetate

• ChemBase编号: 194975
• 分子式: C48H59N3O13
• 平均质量: 885.99436
• 单一同位素质量: 885.40478896
• 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)N1CCN(c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C1=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/C48H59N3O13/c1-24-12-11-13-25(2)47(59)49-37-38(51-21-19-50(20-22-51)31-14-16-32(60-9)17-15-31)43(57)34-35(42(37)56)41(55)29(6)45-36(34)46(58)48(8,64-45)62-23-18-33(61-10)26(3)44(63-30(7)52)28(5)40(54)27(4)39(24)53/h11-18,23-24,26-28,33,39-40,44,53-55H,19-22H2,1-10H3,(H,49,59)/b12-11+,23-18+,25-13-/t24-,26+,27+,28-,33-,39-,40-,44+,48-/m0/s1
• InChIKey: VCKWOVWEDVNOPY-UQVJMDIJSA-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-26-[4-(4-methoxyphenyl)piperazin-1-yl]-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(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-26-[4-(4-methoxyphenyl)piperazin-1-yl]-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(28),2,4,9,19,21,25-heptaen-13-yl acetate

登记号

• PubChem SID: 164250885
• PubChem CID: 16398461

理论计算性质

• Acid pKa: 7.979116
• 质子受体: 14
• 质子供体: 4
• LogD (pH = 5.5): 4.6136336
• LogD (pH = 7.4): 4.5279794
• Log P: 4.6287255
• 摩尔折射率: 242.4231 cm^3
• 极化性: 91.35151 Å^3
• 极化表面积: 210.7 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