1447-88-7 Purity
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Specification
PubChem CID 5280468
The molecular formula is C39H47NO14.
Some synonyms include Rifamycin, 4-O-(carboxymethyl)-1-deoxy-1,4-dihydro-4-hydroxy-1-oxo-, gamma-lactone, NSC182391, and RIFAMYCIN-O.
The molecular weight is 753.8 g/mol.
Rifamycin O was created on September 16, 2004.
The IUPAC Name is [(7'S,9'E,11'S,12'R,13'S,14'R,15'R,16'R,17'S,18'S,19'E,21'Z)-2',15',17'-trihydroxy-11'-methoxy-3',7',12',14',16',18',22'-heptamethyl-4,6',23',29'-tetraoxospiro[1,3-dioxolane-2,27'-8,30-dioxa-24-azatetracyclo[23.3.1.1 4,7 .0 5,28 ]triaconta-1(28),2,4,9,19,21,25-heptaene]-13'-yl] acetate.
The InChI is InChI=1S/C39H47NO14/c1-17-11-10-12-18(2)37(48)40-24-15-39(51-16-26(42)53-39)29-27(33(24)46)32(45)22(6)35-28(29)36(47)38(8,54-35)50-14-13-25(49-9)19(3)34(52-23(7)41)21(5)31(44)20(4)30(17)43/h10-15,17,19-21,25,30-31,34,43-45H,16H2,1-9H3,(H,40,48)/b11-10+,14-13+,18-12-/t17-,19+,20+,21+,25-,30-,31+,34+,38-,39?/m0/s1.
The InChIKey is RAFHKEAPVIWLJC-KQOHHTLASA-N.
The Canonical SMILES is CC1C=CC=C(C(=O)NC2=CC3(C4=C(C2=O)C(=C(C5=C4C(=O)C(O5)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C)O)OCC(=O)O3)C.
The European Community (EC) Number is 238-493-1.