YIJ
Summary
| Name: | (1R)-1-[(5aR,7aR,9R,11aS,11bS,12R,13aR)-9,12-dihydroxy-2,11a-dimethyl-1,2,3,4,7a,8,9,10,11,11a,12,13-dodecahydro-7H-9,11b-epoxy-13a,5a-prop[1]enophenanthro[2,1-f][1,4]oxazepin-14-yl]ethyl benzoate |
| Formula: | C31 H39 N O6 |
| Formal charge: | 0 |
| Formula weight: | 521.644 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1R)-1-[(5aR,7aR,9R,11aS,11bS,12R,13aR)-9,12-dihydroxy-2,11a-dimethyl-1,2,3,4,7a,8,9,10,11,11a,12,13-dodecahydro-7H-9,11b-epoxy-13a,5a-prop[1]enophenanthro[2,1-f][1,4]oxazepin-14-yl]ethyl benzoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(OC(=O)c1ccccc1)C1=CCC23OCCN(C)CC13CC(O)C13OC4(O)CC(CC=C12)C3(C)CC4 |
| InChI | InChI | 1.06 | InChI=1S/C31H39NO6/c1-20(37-26(34)21-7-5-4-6-8-21)23-11-12-30-24-10-9-22-17-29(35)14-13-27(22,2)31(24,38-29)25(33)18-28(23,30)19-32(3)15-16-36-30/h4-8,10-11,20,22,25,33,35H,9,12-19H2,1-3H3/t20-,22-,25-,27+,28+,29-,30+,31+/m1/s1 |
| InChIKey | InChI | 1.06 | BQDUFJGPBNLKPK-UDTYFQFOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](OC(=O)c1ccccc1)C2=CC[C@@]34OCCN(C)C[C@@]23C[C@@H](O)[C@]56O[C@]7(O)CC[C@@]5(C)[C@H](CC=C46)C7 |
| SMILES | CACTVS | 3.385 | C[CH](OC(=O)c1ccccc1)C2=CC[C]34OCCN(C)C[C]23C[CH](O)[C]56O[C]7(O)CC[C]5(C)[CH](CC=C46)C7 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H](C1=CC[C@@]23[C@@]1(C[C@H]([C@@]45C2=CC[C@H]6[C@@]4(CC[C@](C6)(O5)O)C)O)CN(CCO3)C)OC(=O)c7ccccc7 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C1=CCC23C1(CC(C45C2=CCC6C4(CCC(C6)(O5)O)C)O)CN(CCO3)C)OC(=O)c7ccccc7 |
