(7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-26-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}-2,15,17-trihydroxy-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-13-yl acetate

• ChemBase编号: 194994
• 分子式: C54H62ClN3O12
• 平均质量: 980.53598
• 单一同位素质量: 979.40220212
• 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)O)N1CCN(C(c2ccc(cc2)Cl)c2ccccc2)CC1
• Canonical SMILES: CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C2=O)c2C(=O)C(=C(C(=O)c2c(c3C)O)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)N1CCN(CC1)C(c1ccc(cc1)Cl)c1ccccc1
• InChI: InChI=1S/C54H62ClN3O12/c1-28-14-13-15-29(2)53(66)56-42-44(58-25-23-57(24-26-58)43(35-16-11-10-12-17-35)36-18-20-37(55)21-19-36)49(64)39-40(48(42)63)47(62)33(6)51-41(39)52(65)54(8,70-51)68-27-22-38(67-9)30(3)50(69-34(7)59)32(5)46(61)31(4)45(28)60/h10-22,27-28,30-32,38,43,45-46,50,60-62H,23-26H2,1-9H3,(H,56,66)/b14-13+,27-22+,29-15-/t28-,30+,31+,32-,38-,43?,45-,46-,50+,54-/m0/s1
• InChIKey: PGLAVFHFQCBDAZ-LZSPZHMISA-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)-26-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}-2,15,17-trihydroxy-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-13-yl acetate
• IUPAC传统名: (7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-26-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}-2,15,17-trihydroxy-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-13-yl acetate

登记号

• PubChem SID: 164250904
• PubChem CID: 16398466

理论计算性质

• Acid pKa: 7.9794765
• 质子受体: 13
• 质子供体: 4
• LogD (pH = 5.5): 6.901116
• LogD (pH = 7.4): 6.90597
• Log P: 7.0080347
• 摩尔折射率: 269.1616 cm^3
• 极化性: 102.469154 Å^3
• 极化表面积: 201.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Conformers
• 分类: Derivatives & analogs of Natural Compounds