(7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-13-(acetyloxy)-15,17-dihydroxy-11-methoxy-26-[(4-methoxyphenyl)amino]-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-2-yl 4-methylbenzoate

• ChemBase编号: 202708
• 分子式: C52H58N2O14
• 平均质量: 935.02192
• 单一同位素质量: 934.38880455
• 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)c1ccc(cc1)C)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NC1=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(OC(=O)c1ccc(cc1)C)c(c4O3)C)C)OC)C)OC(=O)C)C)/C
• InChI: InChI=1S/C52H58N2O14/c1-25-15-17-33(18-16-25)51(62)67-47-31(7)48-39-37-38(47)45(59)41(40(44(37)58)53-34-19-21-35(63-10)22-20-34)54-50(61)27(3)14-12-13-26(2)42(56)29(5)43(57)30(6)46(66-32(8)55)28(4)36(64-11)23-24-65-52(9,68-48)49(39)60/h12-24,26,28-30,36,42-43,46,53,56-57H,1-11H3,(H,54,61)/b13-12+,24-23+,27-14-/t26-,28+,29+,30-,36-,42-,43-,46+,52-/m0/s1
• InChIKey: FQUDJJZUNNQPPW-WQSLOXSJSA-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-26-[(4-methoxyphenyl)amino]-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-2-yl 4-methylbenzoate
• IUPAC传统名: (7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-13-(acetyloxy)-15,17-dihydroxy-11-methoxy-26-[(4-methoxyphenyl)amino]-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-2-yl 4-methylbenzoate

登记号

• PubChem SID: 164258618
• PubChem CID: 16400310

理论计算性质

• Acid pKa: 12.442871
• 质子受体: 13
• 质子供体: 4
• LogD (pH = 5.5): 5.9747624
• LogD (pH = 7.4): 5.974759
• Log P: 5.9747624
• 摩尔折射率: 257.0014 cm^3
• 极化性: 96.863434 Å^3
• 极化表面积: 222.32 Å^2
• 可自由旋转的化学键: 9
• 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