2-丙烯-1-酮,3-(3,4-二羟基苯基)-1-苯基-

126775-74-4

MFCD00895771

2 C72 H104 N14 O20

2971.38

InChI=1S/2C72H104N14O20/c1-29(2)19-45-57(91)81-53(35(13)87)63(97)83-49-25-71(103)41-21-37(15-17-43(41)77-69(71)83)38-16-18-44-42(22-38)72(104)26-50(62(96)80-51(31(5)6)67(101)105-55(33(9)10)65(99)85-47(59(93)75-45)23-39(89)27-73-85)84(70(72)78-44)64(98)54(36(14)88)82-58(92)46(20-30(3)4)76-60(94)48-24-40(90)28-74-86(48)66(100)56(34(11)12)106-68(102)52(32(7)8)79-61(49)95;1-29(2)19-45-57(91)81-53(35(13)87)63(97)83-49(61(95)79-51(31(5)6)67(101)105-55(33(9)10)65(99)85-47(59(93)75-45)23-39(89)27-73-85)25-71(103)41-21-37(15-17-43(41)77-69(71)83)38-16-18-44-42(22-38)72(104)26-50-62(96)80-52(32(7)8)68(102)106-56(34(11)12)66(100)86-48(24-40(90)28-74-86)60(94)76-46(20-30(3)4)58(92)82-54(36(14)88)64(98)84(50)70(72)78-44/h2*15-18,21-22,29-36,39-40,45-56,69-70,73-74,77-78,87-90,103-104H,19-20,23-28H2,1-14H3,(H,75,93)(H,76,94)(H,79,95)(H,80,96)(H,81,91)(H,82,92)

InChIKey=UVWHKOGJUDIGGG-UHFFFAOYSA-N

CC(C)CC1C(=O)NC(C(=O)N2C3CC4(C2Nc5c4cc(cc5)-c6ccc7c(c6)C8(CC(C(=O)NC(C(=O)OC(C(=O)N9C(CC(CN9)O)C(=O)N1)C(C)C)C(C)C)N(C8N7)C(=O)C(NC(=O)C(NC(=O)C1CC(CNN1C(=O)C(OC(=O)C(NC3=O)C(C)C)C(C)C)O)CC(C)C)C(C)O)O)O)C(C)O.CC(C)CC1C(=O)NC(C(=O)N2C(CC3(C2Nc4c3cc(cc4)c5ccc6c(c5)C7(CC8C(=O)NC(C(=O)OC(C(=O)N9C(CC(CN9)O)C(=O)NC(C(=O)NC(C(=O)N8C7N6)C(C)O)CC(C)C)C(C)C)C(C)C)O)O)C(=O)NC(C(=O)OC(C(=O)N2C(CC(CN2)O)C(=O)N1)C(C)C)C(C)C)C(C)O

pro_donors:16

pro_acceptors:34

XLogP3:-5.0

Bulk/Fine:F