(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(28,29,30,31-2H4)-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 ID: 166540
• Molecular Formular: C42H49N3O11
• Molecular Mass: 771.85196
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: (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(28,29,30,31-^2H₄)-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 Traditional name: (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(28,29,30,31-^2H₄)-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
• Synonyms: 4-Deoxy-pyridol[1’,2’-1,2]imidazo[5,4-c]rifamycin SV-d4; 11-Desmethyl Rifamycin L 105-d4; 11-Desmethyl Rifaxidin-d4; 11-Desmethyl Fatroximin-d4; 11-Desmethyl Normix-d4; 11-Desmethyl Rifacol-d4; 11-Desmethyl Xifaxan-d4; 11-Desmethyl Rifaximin-d4

Database IDs

• CAS Number: 1316302-12-1
• PubChem SID: 162260673
• PubChem CID: 71315766

CALCULATED PROPERTIES

• Acid pKa: 6.003348
• H Acceptors: 11
• H Donor: 5
• LogD (pH = 5.5): 3.674918
• LogD (pH = 7.4): 3.3713787
• Log P: 3.8779786
• Molar Refractivity: 211.6514 cm^3
• Polarizability: 82.33642 Å^3
• Polar Surface Area: 198.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false