(7S,9E,11S,12S,13S,14S,15S,16R,17S,18S,19E,21Z)-13,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-26-(piperidin-1-yl)-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: 203100
• 分子式: C47H55ClN2O12
• 平均质量: 875.3988
• 单一同位素质量: 874.34435289
• 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)O)C)OC)C)C)OC(=O)c1c(Cl)cccc1)N1CCCCC1
• 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)O)C)O)C)O)C)/C)N1CCCCC1
• InChI: InChI=1S/C47H55ClN2O12/c1-23-15-14-16-24(2)45(57)49-35-36(50-20-12-9-13-21-50)41(55)32-33(40(35)54)42(61-46(58)29-17-10-11-18-30(29)48)28(6)43-34(32)44(56)47(7,62-43)60-22-19-31(59-8)25(3)38(52)27(5)39(53)26(4)37(23)51/h10-11,14-19,22-23,25-27,31,37-39,51-53H,9,12-13,20-21H2,1-8H3,(H,49,57)/b15-14+,22-19+,24-16-/t23-,25+,26+,27+,31-,37-,38+,39-,47-/m0/s1
• InChIKey: RZXBGWPMHWRIBW-NNVHXDDVSA-N

名称和登记号

名称

• IUPAC标准名: (7S,9E,11S,12S,13S,14S,15S,16R,17S,18S,19E,21Z)-13,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-26-(piperidin-1-yl)-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,12S,13S,14S,15S,16R,17S,18S,19E,21Z)-13,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-26-(piperidin-1-yl)-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: 164259010
• PubChem CID: 16400531

理论计算性质

• Acid pKa: 12.547244
• 质子受体: 12
• 质子供体: 4
• LogD (pH = 5.5): 5.376443
• LogD (pH = 7.4): 5.3764405
• Log P: 5.3764434
• 摩尔折射率: 237.0286 cm^3
• 极化性: 89.549675 Å^3
• 极化表面积: 198.23 Å^2
• 可自由旋转的化学键: 5
• 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