| Properties | Image |
|---|
| MNX_ID | MNXM161663 |
 |
| reference | chebi:32233 |
| formula | C39H56N6O5S |
| global charge | 0 |
| mol weight | 720.981 |
| InChIKey | HPZOOQSXPMEJBV-ODCFVKFUSA-N |
| InChI | InChI=1S/C38H52N6O2.CH4O3S/c1-26-22-31-29-9-8-27-23-28(45)10-12-37(27,2)30(29)11-13-38(31,3)35(26)32(46)25-41-18-20-43(21-19-41)34-24-33(42-14-4-5-15-42)39-36(40-34)44-16-6-7-17-44;1-5(2,3)4/h10-12,23-24,26,29,31,35H,4-9,13-22,25H2,1-3H3;1H3,(H,2,3,4)/t26-,29-,31+,35-,37+,38+;/m1./s1 |
| SMILES | CS(=O)(=O)O.C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@H]1C(=O)CN1CCN(C2=CC(N3CCCC3)=NC(N3CCCC3)=N2)CC1 |
MNX internals
| InChI (mnx) | InChI=1/C38H52N6O2.CH4O3S/c1-26-22-31-29-9-8-27-23-28(45)10-12-37(27,2)30(29)11-13-38(31,3)35(26)32(46)25-41-18-20-43(21-19-41)34-24-33(42-14-4-5-15-42)39-36(40-34)44-16-6-7-17-44;1-5(2,3)4/h10-12,23-24,26,29,31,35H,4-9,13-22,25H2,1-3H3;1H3,(H,2,3,4)/t26-,29-,31+,35-,37+,38+;/m1./s1 |
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| SMILES (mnx) | [CH3:1][C@@H:26]1[CH2:22][C@H:31]2[C@@H:29]3[CH2:9][CH2:8][C:27]4=[CH:23][C:28](=[O:45])[CH:10]=[CH:12][C@:37]4([CH3:2])[C:30]3=[CH:11][CH2:13][C@:38]2([CH3:3])[C@H:35]1[C:32]([CH2:25][N:41]1[CH2:18][CH2:20][N:43]([C:34]2=[N:40][C:36]([N:44]3[CH2:16][CH2:6][CH2:7][CH2:17]3)=[N:39][C:33]([N:42]3[CH2:14][CH2:4][CH2:5][CH2:15]3)=[CH:24]2)[CH2:21][CH2:19]1)=[O:46].[CH3:47][S:51]([OH:48])(=[O:49])=[O:50] |
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