阿伏霉素

37332-99-3

MFCD01741774

C89 H102 Cl N9 O36

1909.26

InChI=1S/C89H102ClN9O36/c1-31-66(106)47(91)27-56(124-31)132-77-38-12-20-51(46(90)22-38)129-53-24-39-23-52(78(53)135-89-79(73(113)70(110)55(30-101)131-89)133-57-28-48(92)67(107)32(2)125-57)127-42-17-9-36(10-18-42)76(134-88-75(115)72(112)69(109)54(29-100)130-88)64(98-80(116)59(93-4)34-7-15-43(16-8-34)128-87-74(114)71(111)68(108)33(3)126-87)84(120)94-60(35-5-13-40(102)14-6-35)81(117)96-62(39)83(119)95-61-37-11-19-49(104)44(21-37)58-45(25-41(103)26-50(58)105)63(86(122)123)97-85(121)65(77)99-82(61)118/h5-26,31-33,47-48,54-57,59-77,79,87-89,93,100-115H,27-30,91-92H2,1-4H3,(H,94,120)(H,95,119)(H,96,117)(H,97,121)(H,98,116)(H,99,118)(H,122,123)/t31-,32-,33-,47+,48+,54+,55+,56-,57-,59+,60-,61+,62+,63-,64+,65-,66-,67-,68-,69+,70+,71+,72-,73-,74+,75-,76+,77+,79+,87-,88+,89-/m0/s1

InChIKey=XQKGPVCSSWFILW-BQNCTUMNSA-N

C[C@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@@H]2c3ccc(c(c3)Cl)Oc4cc5cc(c4O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7C[C@H]([C@H]([C@@H](O7)C)O)N)Oc8ccc(cc8)[C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H]5C(=O)N[C@@H]9c1ccc(c(c1)-c1c(cc(cc1O)O)[C@H](NC(=O)[C@H]2NC9=O)C(=O)O)O)c1ccc(cc1)O)NC(=O)[C@@H](c1ccc(cc1)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)NC)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)N)O

pro_donors:26

pro_acceptors:45

XLogP3:0.0

Bulk/Fine:F