| Properties | Image |
|---|
| MNX_ID | MNXM1135884 |
 |
| reference | metacycM:Ansamycins |
| formula | C29H37ClN2O9 |
| global charge | 0 |
| mol weight | 593.073 |
| InChIKey | AMCBGGAVCLNTCA-YCVUKQSCSA-N |
| InChI | InChI=1S/C29H37ClN2O9/c1-16-8-7-9-22(38-6)29(36)14-21(40-27(35)31-29)17(2)26-28(3,41-26)23(39-15-33)13-24(34)32(4)19-11-18(10-16)12-20(37-5)25(19)30/h7-9,11-12,15,17,21-23,26,36H,10,13-14H2,1-6H3,(H,31,35)/b9-7+,16-8+/t17-,21+,22-,23+,26+,28+,29+/m1/s1 |
| SMILES | COC1=CC2=CC(=C1Cl)N(C)C(=O)C[C@H](OC=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(N=C(O)O1)[C@H](OC)/C=C/C=C(\C)C2 |
MNX internals
| InChI (mnx) | InChI=1/C29H37ClN2O9/c1-16-8-7-9-22(38-6)29(36)14-21(40-27(35)31-29)17(2)26-28(3,41-26)23(39-15-33)13-24(34)32(4)19-11-18(10-16)12-20(37-5)25(19)30/h7-9,11-12,15,17,21-23,26,36H,10,13-14H2,1-6H3,(H,31,35)/b9-7+,16-8+/t17-,21+,22-,23+,26+,28+,29+/m1/s1 |
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| SMILES (mnx) | [CH3:1]/[C:16]1=[CH:8]\[CH:7]=[CH:9]\[C@@H:22]([O:38][CH3:6])[C@@:29]2([OH:36])[CH2:14][C@@H:21]([C@@H:17]([CH3:2])[C@H:26]3[C@:28]([CH3:3])([C@@H:23]([O:39][CH:15]=[O:33])[CH2:13][C:24](=[O:34])[N:32]([CH3:4])[C:19]4=[C:25]([Cl:30])[C:20]([O:37][CH3:5])=[CH:12][C:18](=[CH:11]4)[CH2:10]1)[O:41]3)[O:40][C:27]([OH:35])=[N:31]2 |
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