(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 3-chloro-4-methylbenzoate

• ChemBase编号: 212721
• 分子式: C48H57ClN2O12
• 平均质量: 889.42538
• 单一同位素质量: 888.36000295
• 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)c1cc(c(cc1)C)Cl)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)c2ccc(c(c2)Cl)C)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/C48H57ClN2O12/c1-23-16-17-30(22-31(23)49)47(59)62-43-29(7)44-35-33-34(43)41(55)36(37(42(33)56)51-19-11-10-12-20-51)50-46(58)25(3)15-13-14-24(2)38(52)27(5)40(54)28(6)39(53)26(4)32(60-9)18-21-61-48(8,63-44)45(35)57/h13-18,21-22,24,26-28,32,38-40,52-54H,10-12,19-20H2,1-9H3,(H,50,58)/b14-13+,21-18+,25-15-/t24-,26+,27+,28+,32-,38-,39+,40-,48-/m0/s1
• InChIKey: BRUACYJYMUOONR-OKFSCBPGSA-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 3-chloro-4-methylbenzoate
• 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 3-chloro-4-methylbenzoate

登记号

• PubChem SID: 164268631
• PubChem CID: 16404621

理论计算性质

• Acid pKa: 12.547244
• 质子受体: 12
• 质子供体: 4
• LogD (pH = 5.5): 5.8898644
• LogD (pH = 7.4): 5.889862
• Log P: 5.889865
• 摩尔折射率: 242.0698 cm^3
• 极化性: 91.2896 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