| Properties | Image |
|---|
| MNX_ID | MNXM106325 |
 |
| reference | chebi:69144 |
| formula | C42H48N4O4 |
| global charge | 0 |
| mol weight | 672.87 |
| InChIKey | YDYVUBYOCQJUBQ-LMLFJIIXSA-N |
| InChI | InChI=1S/C42H48N4O4/c1-21(47)29-18-48-19-30-24(29)13-37-41-28(16-34(30)43(37)3)26-11-22-12-32-25-14-38-40-27(23-9-7-8-10-33(23)45(40)5)15-35(44(38)4)31(25)20-49-42(32,2)50-39(22)17-36(26)46(41)6/h7-11,17-18,24-25,30-32,34-35,37-38H,12-16,19-20H2,1-6H3/t24-,25+,30+,31+,32-,34-,35-,37-,38-,42-/m0/s1 |
| SMILES | CC(=O)C1=COC[C@@H]2[C@H]1C[C@H]1C3=C(C[C@@H]2N1C)C1=CC2=C(C=C1N3C)O[C@]1(C)OC[C@@H]3[C@@H](C[C@H]4C5=C(C[C@@H]3N4C)C3=CC=CC=C3N5C)[C@@H]1C2 |
MNX internals
| InChI (mnx) | InChI=1/C42H48N4O4/c1-21(47)29-18-48-19-30-24(29)13-37-41-28(16-34(30)43(37)3)26-11-22-12-32-25-14-38-40-27(23-9-7-8-10-33(23)45(40)5)15-35(44(38)4)31(25)20-49-42(32,2)50-39(22)17-36(26)46(41)6/h7-11,17-18,24-25,30-32,34-35,37-38H,12-16,19-20H2,1-6H3/t24-,25+,30+,31+,32-,34-,35-,37-,38-,42-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][C:21]([C:29]1=[CH:18][O:48][CH2:19][C@@H:30]2[C@H:24]1[CH2:13][C@H:37]1[C:41]3=[C:28]([CH2:16][C@@H:34]2[N:43]1[CH3:3])[C:26]1=[C:36]([CH:17]=[C:39]2[C:22](=[CH:11]1)[CH2:12][C@H:32]1[C@@H:25]4[CH2:14][C@H:38]5[C:40]6=[C:27]([CH2:15][C@@H:35]([C@@H:31]4[CH2:20][O:49][C@@:42]1([CH3:2])[O:50]2)[N:44]5[CH3:4])[C:23]1=[CH:9][CH:7]=[CH:8][CH:10]=[C:33]1[N:45]6[CH3:5])[N:46]3[CH3:6])=[O:47] |
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