COFISATIN

54063-34-2

MFCD00868550

C68 H79 N O11

1086.37

InChI=1S/C68H79NO11/c1-37(47-21-23-50-61-52(35-57(74)66(47,50)5)64(3)29-27-43(70)31-41(64)33-55(61)72)11-25-59(76)79-45-17-13-39(14-18-45)68(49-9-7-8-10-54(49)69-63(68)78)40-15-19-46(20-16-40)80-60(77)26-12-38(2)48-22-24-51-62-53(36-58(75)67(48,51)6)65(4)30-28-44(71)32-42(65)34-56(62)73/h7-10,13-20,37-38,41-42,47-48,50-53,61-62H,11-12,21-36H2,1-6H3,(H,69,78)/t37?,38?,41?,42?,47?,48?,50-,51-,52-,53-,61-,62-,64-,65-,66+,67+,68?/m0/s1

InChIKey=LKJGKLIBASNLKR-NGSSQMCISA-N

CC(CCC(=O)Oc1ccc(cc1)C2(c3ccccc3NC2=O)c4ccc(cc4)OC(=O)CCC(C)C5CC[C@@H]6[C@@]5(C(=O)C[C@H]7[C@H]6C(=O)CC8[C@@]7(CCC(=O)C8)C)C)C9CC[C@@H]1[C@@]9(C(=O)C[C@H]2[C@H]1C(=O)CC1[C@@]2(CCC(=O)C1)C)C

H bond donor:1

H bond acceptor:12

XLogP3:7.0

Bulk/Fine:F