(7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-13-(acetyloxy)-15,17-dihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[(4-methylphenyl)amino]-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 cyclohexanecarboxylate

• ChemBase编号: 213460
• 分子式: C51H62N2O13
• 平均质量: 911.04358
• 单一同位素质量: 910.42519005
• 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)C1CCCCC1)Nc1ccc(cc1)C
• Canonical SMILES: CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C2=O)c2C(=O)C(=C(C(=O)c2c(c3C)OC(=O)C2CCCCC2)NC(=O)/C(=C\C=C\[C@@H]([C@@H]([C@H]([C@@H]([C@@H]([C@@H]([C@@H]1C)OC(=O)C)C)O)C)O)C)/C)Nc1ccc(cc1)C
• InChI: InChI=1S/C51H62N2O13/c1-25-19-21-34(22-20-25)52-39-40-44(58)37-36(43(39)57)38-47(31(7)46(37)65-50(61)33-17-12-11-13-18-33)66-51(9,48(38)59)63-24-23-35(62-10)28(4)45(64-32(8)54)30(6)42(56)29(5)41(55)26(2)15-14-16-27(3)49(60)53-40/h14-16,19-24,26,28-30,33,35,41-42,45,52,55-56H,11-13,17-18H2,1-10H3,(H,53,60)/b15-14+,24-23+,27-16-/t26-,28+,29+,30-,35-,41-,42-,45+,51-/m0/s1
• InChIKey: NMNCQKRVPKLMDF-DMPGLHGHSA-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-3,7,12,14,16,18,22-heptamethyl-26-[(4-methylphenyl)amino]-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 cyclohexanecarboxylate
• IUPAC传统名: (7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-13-(acetyloxy)-15,17-dihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[(4-methylphenyl)amino]-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 cyclohexanecarboxylate

登记号

• PubChem SID: 164269370
• PubChem CID: 16405059

理论计算性质

• Acid pKa: 12.412061
• 质子受体: 12
• 质子供体: 4
• LogD (pH = 5.5): 6.1917615
• LogD (pH = 7.4): 6.1917577
• Log P: 6.1917615
• 摩尔折射率: 251.0699 cm^3
• 极化性: 95.09481 Å^3
• 极化表面积: 213.09 Å^2
• 可自由旋转的化学键: 8
• 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