CAPREOMYCIN（CAS号：11003-38-6）

O=C1[C@]([H])([C@@]2([H])CCN=C(N)N2)NC(/C(=C\NC(N)=O)/NC([C@H](CNC(C[C@H](CCCN)N)=O)NC([C@H](CO)NC([C@H](CN1)N)=O)=O)=O)=O.O=C1[C@]([H])([C@@]2([H])CCN=C(N)N2)NC(/C(=C\NC(N)=O)/NC([C@H](CNC(C[C@H](CCCN)N)=O)NC([C@H](C)NC([C@H](CN1)N)=O)=O)=O)=O

InChI

InChI=1S/C25H44N14O8.C25H44N14O7/c26-4-1-2-11(27)6-17(41)32-8-14-20(43)35-15(9-34-25(30)47)21(44)39-18(13-3-5-31-24(29)38-13)23(46)33-7-12(28)19(42)37-16(10-40)22(45)36-14;1-11-19(41)36-15(9-32-17(40)7-12(27)3-2-5-26)21(43)37-16(10-34-25(30)46)22(44)39-18(14-4-6-31-24(29)38-14)23(45)33-8-13(28)20(42)35-11/h9,11-14,16,18,40H,1-8,10,26-28H2,(H,32,41)(H,33,46)(H,35,43)(H,36,45)(H,37,42)(H,39,44)(H3,29,31,38)(H3,30,34,47);10-15,18H,2-9,26-28H2,1H3,(H,32,40)(H,33,45)(H,35,42)(H,36,41)(H,37,43)(H,39,44)(H3,29,31,38)(H3,30,34,46)/b15-9+;16-10+/t11-,12-,13+,14-,16-,18-;11-,12-,13-,14+,15-,18-/m00/s1

InChIKey

VCOPTHOUUNAYKQ-WBTCAYNUSA-N

LogP

-15.441999999999892

pKa

pKa in 66% aq DMF: 6.2, 8.2, 10.1, 13.3(at 25℃)

拓扑极性表面积

736.6099999999999 Ų

氢键供体/受体

37 / 43