27-[[3-[2-[(3-CARBOXY-1-OXO-2-PROPENYL)AMINO]-5-HYDROXYPHENYL]-1-OXO2-PROPENYL]OXY]-3-OXOOLEAN-12-EN-28-OIC ACID,(E,E)-FORM

162059-95-2

MFCD16876599

C43 H55 N O9

729.906

InChI=1S/C43H55NO9/c1-38(2)19-20-42(37(51)52)21-22-43(25-53-36(50)14-7-26-23-27(45)8-10-30(26)44-34(47)12-13-35(48)49)28(29(42)24-38)9-11-32-40(5)17-16-33(46)39(3,4)31(40)15-18-41(32,43)6/h7-14,23,28-29,31-32,45H,15-22,24-25H2,1-6H3,(H,44,47)(H,48,49)(H,51,52)/b13-12+,14-7+/t28-,29+,31+,32-,40+,41-,42+,43+/m1/s1

InChIKey=AIFSRCRQXQROHM-YDOHMJJGSA-N

CC1(CC[C@@]2(CC[C@@]3([C@@H]([C@@H]2C1)C=C[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)COC(=O)/C=C/c6cc(ccc6NC(=O)/C=C/C(=O)O)O)C(=O)O)C

氢键供体数量:4

氢键受体数量:10

XLogP3:6.0

Bulk/Fine:F