Dolastatin 15

Properties Image MNX_ID MNXM51494 reference keggC:C19899 formula C45H68N6O9 global charge 0 mol weight 837.072 InChIKey LQKSHSFQQRCAFW-CTESYDLCSA-N InChI InChI=1S/C45H68N6O9/c1-26(2)36(46-40(53)37(27(3)4)47(9)10)42(55)48(11)38(28(5)6)43(56)49-22-16-20-31(49)41(54)50-23-17-21-32(50)45(58)60-39(29(7)8)44(57)51-33(34(59-12)25-35(51)52)24-30-18-14-13-15-19-30/h13-15,18-19,25-29,31-33,36-39H,16-17,20-24H2,1-12H3,(H,46,53)/t31-,32?,33-,36-,37-,38-,39-/m0/s1 SMILES COC1=CC(=O)N(C(=O)[C@@H](OC(=O)C2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C)C(C)C)[C@H]1CC1=CC=CC=C1 MNX internals InChI (mnx) InChI=1/C45H68N6O9/c1-26(2)36(46-40(53)37(27(3)4)47(9)10)42(55)48(11)38(28(5)6)43(56)49-22-16-20-31(49)41(54)50-23-17-21-32(50)45(58)60-39(29(7)8)44(57)51-33(34(59-12)25-35(51)52)24-30-18-14-13-15-19-30/h13-15,18-19,25-29,31-33,36-39H,16-17,20-24H2,1-12H3,(H,46,53)/t31-,32?,33-,36-,37-,38-,39-/m0/s1 SMILES (mnx) [CH3:1][CH:26]([CH3:2])[C@@H:36]([C:42]([N:48]([CH3:11])[C@@H:38]([CH:28]([CH3:5])[CH3:6])[C:43]([N:49]1[CH2:22][CH2:16][CH2:20][C@H:31]1[C:41]([N:50]1[CH2:23][CH2:17][CH2:21][CH:32]1[C:45](=[O:58])[O:60][C@@H:39]([CH:29]([CH3:7])[CH3:8])[C:44]([N:51]1[C@@H:33]([CH2:24][C:30]2=[CH:18][CH:14]=[CH:13][CH:15]=[CH:19]2)[C:34]([O:59][CH3:12])=[CH:25][C:35]1=[O:52])=[O:57])=[O:54])=[O:56])=[O:55])[N:46]=[C:40]([C@H:37]([CH:27]([CH3:3])[CH3:4])[N:47]([CH3:9])[CH3:10])[OH:53]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 0 in models (compartimentalized) 0