(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 2,2-dimethylpropanoate

• ChemBase编号: 202536
• 分子式: C49H60N2O14
• 平均质量: 901.0057
• 单一同位素质量: 900.40445461
• 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)C(C)(C)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)C(C)(C)C)c(c4O3)C)C)OC)C)OC(=O)C)C)/C
• InChI: InChI=1S/C49H60N2O14/c1-23-15-14-16-24(2)46(58)51-37-36(50-30-17-19-31(60-12)20-18-30)40(55)33-34(41(37)56)43(64-47(59)48(8,9)10)28(6)44-35(33)45(57)49(11,65-44)62-22-21-32(61-13)25(3)42(63-29(7)52)27(5)39(54)26(4)38(23)53/h14-23,25-27,32,38-39,42,50,53-54H,1-13H3,(H,51,58)/b15-14+,22-21+,24-16-/t23-,25+,26+,27-,32-,38-,39-,42+,49-/m0/s1
• InChIKey: DINQLGRRIYZCPG-VYAQEVBNSA-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 2,2-dimethylpropanoate
• 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 2,2-dimethylpropanoate

登记号

• PubChem SID: 164258446
• PubChem CID: 16400213

理论计算性质

• Acid pKa: 12.442949
• 质子受体: 13
• 质子供体: 4
• LogD (pH = 5.5): 5.206703
• LogD (pH = 7.4): 5.2066994
• Log P: 5.206703
• 摩尔折射率: 244.9921 cm^3
• 极化性: 92.92233 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