(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-methoxybenzoate

• ChemBase编号: 203011
• 分子式: C52H58N2O15
• 平均质量: 951.02132
• 单一同位素质量: 950.38371917
• 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)OC)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)OC)c(c4O3)C)C)OC)C)OC(=O)C)C)/C
• InChI: InChI=1S/C52H58N2O15/c1-25-13-12-14-26(2)50(61)54-41-40(53-33-17-21-35(64-10)22-18-33)44(58)37-38(45(41)59)47(68-51(62)32-15-19-34(63-9)20-16-32)30(6)48-39(37)49(60)52(8,69-48)66-24-23-36(65-11)27(3)46(67-31(7)55)29(5)43(57)28(4)42(25)56/h12-25,27-29,36,42-43,46,53,56-57H,1-11H3,(H,54,61)/b13-12+,24-23+,26-14-/t25-,27+,28+,29-,36-,42-,43-,46+,52-/m0/s1
• InChIKey: ALZRSAKATFSTFP-LRLMHMCWSA-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-methoxybenzoate
• 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-methoxybenzoate

登记号

• PubChem SID: 164258921
• PubChem CID: 16400485

理论计算性质

• Acid pKa: 12.442871
• 质子受体: 14
• 质子供体: 4
• LogD (pH = 5.5): 5.30367
• LogD (pH = 7.4): 5.303666
• Log P: 5.30367
• 摩尔折射率: 258.4234 cm^3
• 极化性: 97.64141 Å^3
• 极化表面积: 231.55 Å^2
• 可自由旋转的化学键: 10
• 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