| Properties | Image |
|---|
| MNX_ID | MNXM102081 |
 |
| reference | chebi:66488 |
| formula | C38H39N3O9 |
| global charge | 0 |
| mol weight | 681.742 |
| InChIKey | JSOPCSZTJHEWCM-LPOFKSSBSA-N |
| InChI | InChI=1S/C38H39N3O9/c1-23-9-5-13-27-35(23,2)30(48-33(44)25-11-7-15-40-20-25)31(49-34(45)26-12-8-16-41-21-26)37(4)36(27,3)28(17-38(50-37)18-29(42)46-22-38)47-32(43)24-10-6-14-39-19-24/h6-12,14-16,19-21,27-28,30-31H,5,13,17-18,22H2,1-4H3/t27-,28-,30-,31-,35-,36-,37-,38-/m0/s1 |
| SMILES | CC1=CCC[C@H]2[C@@]1(C)[C@@H](OC(=O)C1=CC=CN=C1)[C@H](OC(=O)C1=CC=CN=C1)[C@]1(C)O[C@@]3(COC(=O)C3)C[C@H](OC(=O)C3=CN=CC=C3)[C@]21C |
MNX internals
| InChI (mnx) | InChI=1/C38H39N3O9/c1-23-9-5-13-27-35(23,2)30(48-33(44)25-11-7-15-40-20-25)31(49-34(45)26-12-8-16-41-21-26)37(4)36(27,3)28(17-38(50-37)18-29(42)46-22-38)47-32(43)24-10-6-14-39-19-24/h6-12,14-16,19-21,27-28,30-31H,5,13,17-18,22H2,1-4H3/t27-,28-,30-,31-,35-,36-,37-,38-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][C:23]1=[CH:9][CH2:5][CH2:13][C@H:27]2[C@@:35]1([CH3:2])[C@@H:30]([O:48][C:33]([C:25]1=[CH:20][N:40]=[CH:15][CH:7]=[CH:11]1)=[O:44])[C@H:31]([O:49][C:34]([C:26]1=[CH:21][N:41]=[CH:16][CH:8]=[CH:12]1)=[O:45])[C@@:37]1([CH3:4])[C@:36]2([CH3:3])[C@@H:28]([O:47][C:32]([C:24]2=[CH:19][N:39]=[CH:14][CH:6]=[CH:10]2)=[O:43])[CH2:17][C@@:38]2([CH2:18][C:29](=[O:42])[O:46][CH2:22]2)[O:50]1 |
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