| Properties | Image |
|---|
| MNX_ID | MNXM125025 |
 |
| reference | keggD:D00301 |
| formula | C47H58ClN3O9S |
| global charge | 0 |
| mol weight | 876.513 |
| InChIKey | HKIGPMUNBXIAHY-GGOMQESOSA-N |
| InChI | InChI=1S/C30H32N2O2.C17H23NO3.ClH.H2O4S/c1-2-34-28(33)29(25-12-6-3-7-13-25)18-21-32(22-19-29)23-20-30(24-31,26-14-8-4-9-15-26)27-16-10-5-11-17-27;1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12;;1-5(2,3)4/h3-17H,2,18-23H2,1H3;2-6,13-16,19H,7-11H2,1H3;1H;(H2,1,2,3,4)/t;13-,14+,15+,16?;; |
| SMILES | CCOC(=O)C1(C2=CC=CC=C2)CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1.CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)C1=CC=CC=C1)C2.Cl.O=S(=O)(O)O |
MNX internals
| InChI (mnx) | InChI=1/C30H32N2O2.C17H23NO3.ClH.H2O4S/c1-2-34-28(33)29(25-12-6-3-7-13-25)18-21-32(22-19-29)23-20-30(24-31,26-14-8-4-9-15-26)27-16-10-5-11-17-27;1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12;;1-5(2,3)4/h3-17H,2,18-23H2,1H3;2-6,13-16,19H,7-11H2,1H3;1H;(H2,1,2,3,4)/t;13-,14+,15+,16?;; |
 |
| SMILES (mnx) | [CH3:1][CH2:2][O:34][C:28]([C:29]1([C:25]2=[CH:12][CH:6]=[CH:3][CH:7]=[CH:13]2)[CH2:18][CH2:21][N:32]([CH2:23][CH2:20][C:30]([C:24]#[N:31])([C:26]2=[CH:14][CH:8]=[CH:4][CH:9]=[CH:15]2)[C:27]2=[CH:16][CH:10]=[CH:5][CH:11]=[CH:17]2)[CH2:22][CH2:19]1)=[O:33].[CH3:35][N:52]1[C@H:47]2[CH2:41][CH2:42][C@@H:48]1[CH2:44][C@H:49]([O:55][C:51]([CH:50]([CH2:45][OH:53])[C:46]1=[CH:39][CH:37]=[CH:36][CH:38]=[CH:40]1)=[O:54])[CH2:43]2.[ClH:56].[OH:57][S:61]([OH:58])(=[O:59])=[O:60] |
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