(7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-13-(acetyloxy)-26-[(3,5-dimethylphenyl)amino]-15,17-dihydroxy-11-methoxy-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-chlorobenzoate

• ChemBase编号: 202837
• 分子式: C52H57ClN2O13
• 平均质量: 953.46758
• 单一同位素质量: 952.35491757
• 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)c1c(Cl)cccc1)Nc1cc(cc(c1)C)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)c2ccccc2Cl)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)Nc1cc(C)cc(c1)C
• InChI: InChI=1S/C52H57ClN2O13/c1-24-21-25(2)23-33(22-24)54-40-41-45(60)38-37(44(40)59)39-48(31(8)47(38)67-51(63)34-17-12-13-18-35(34)53)68-52(10,49(39)61)65-20-19-36(64-11)28(5)46(66-32(9)56)30(7)43(58)29(6)42(57)26(3)15-14-16-27(4)50(62)55-41/h12-23,26,28-30,36,42-43,46,54,57-58H,1-11H3,(H,55,62)/b15-14+,20-19+,27-16-/t26-,28+,29+,30-,36-,42-,43-,46+,52-/m0/s1
• InChIKey: JDROVILSLYQZDJ-LFQJKZERSA-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)-26-[(3,5-dimethylphenyl)amino]-15,17-dihydroxy-11-methoxy-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-chlorobenzoate
• IUPAC传统名: (7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-13-(acetyloxy)-26-[(3,5-dimethylphenyl)amino]-15,17-dihydroxy-11-methoxy-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-chlorobenzoate

登记号

• PubChem SID: 164258747
• PubChem CID: 16400386

理论计算性质

• Acid pKa: 12.344182
• 质子受体: 12
• 质子供体: 4
• LogD (pH = 5.5): 7.2499
• LogD (pH = 7.4): 7.249895
• Log P: 7.2499
• 摩尔折射率: 260.3842 cm^3
• 极化性: 98.00882 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