(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,36-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,37-dioxa-24,27,33-triazahexacyclo[23.10.1.14,7.05,35.026,34.027,32]heptatriaconta-1,3,5(35),9,19,21,25(36),26(34),28,30,32-undecaen-13-yl acetate

• ChemBase编号: 166539
• 分子式: C42H49N3O11
• 平均质量: 771.85196
• 单一同位素质量: 771.3367094
• SMILES: c12c3c4c(c(c1O)NC(=O)/C(=C\C=C\[C@@H]([C@@H]([C@H]([C@H]([C@H]([C@H]([C@@H]([C@H](/C=C/O[C@]1(Oc(c(c2O)C)c3C1=O)C)OC)C)OC(=O)C)C)O)C)O)C)/C)n1c(n4)cccc1
• Canonical SMILES: CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C2=O)c2c(c(c3C)O)c(O)c(c3c2nc2n3cccc2)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
• InChI: InChI=1S/C42H49N3O11/c1-19-13-12-14-20(2)41(52)44-32-33-31(43-27-15-10-11-17-45(27)33)28-29(37(32)50)36(49)24(6)39-30(28)40(51)42(8,56-39)54-18-16-26(53-9)21(3)38(55-25(7)46)23(5)35(48)22(4)34(19)47/h10-19,21-23,26,34-35,38,47-50H,1-9H3,(H,44,52)/b13-12+,18-16+,20-14-/t19-,21+,22+,23+,26-,34-,35+,38-,42-/m0/s1
• InChIKey: AANGSOOSBGADDI-CGRLUWRVSA-N

名称和登记号

名称

• IUPAC标准名: (7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,36-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,37-dioxa-24,27,33-triazahexacyclo[23.10.1.1^4,^7.0^5,^3^5.0^2^6,^3^4.0^2^7,^3^2]heptatriaconta-1,3,5(35),9,19,21,25(36),26(34),28,30,32-undecaen-13-yl acetate
• IUPAC传统名: (7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,36-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,37-dioxa-24,27,33-triazahexacyclo[23.10.1.1^4,^7.0^5,^3^5.0^2^6,^3^4.0^2^7,^3^2]heptatriaconta-1,3,5(35),9,19,21,25(36),26(34),28,30,32-undecaen-13-yl acetate
• 别名: 4-Deoxy-pyridol[1’,2’-1,2]imidazo[5,4-c]rifamycin SV; 11-Desmethyl Rifamycin L 105; 11-Desmethyl Rifaxidin; 11-Desmethyl Fatroximin; 11-Desmethyl Normix; 11-Desmethyl Rifacol; 11-Desmethyl Xifaxan; 11-Desmethyl Rifaximin

登记号

• PubChem SID: 162260672
• PubChem CID: 71315765

理论计算性质

• Acid pKa: 6.003348
• 质子受体: 11
• 质子供体: 5
• LogD (pH = 5.5): 3.674918
• LogD (pH = 7.4): 3.3713787
• Log P: 3.8779786
• 摩尔折射率: 211.6514 cm^3
• 极化性: 82.31876 Å^3
• 极化表面积: 198.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false