3KD
Summary
| Name: | (1S,2S,12bS,12cS)-2,4,5,7,12b,12c-hexahydro-1H-[1,3]dioxolo[4,5-j]pyrrolo[3,2,1-de]phenanthridine-1,2-diol |
| Formula: | C16 H17 N O4 |
| Formal charge: | 0 |
| Formula weight: | 287.31 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1S,2S,12bS,12cS)-2,4,5,7,12b,12c-hexahydro-1H-[1,3]dioxolo[4,5-j]pyrrolo[3,2,1-de]phenanthridine-1,2-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O1c2c(OC1)cc3c(c2)C5C(O)C(O)C=C4C5N(C3)CC4 |
| InChI | InChI | 1.03 | InChI=1S/C16H17NO4/c18-11-3-8-1-2-17-6-9-4-12-13(21-7-20-12)5-10(9)14(15(8)17)16(11)19/h3-5,11,14-16,18-19H,1-2,6-7H2/t11-,14-,15+,16+/m0/s1 |
| InChIKey | InChI | 1.03 | XGVJWXAYKUHDOO-DANNLKNASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@H]1C=C2CCN3Cc4cc5OCOc5cc4[C@H]([C@@H]1O)[C@@H]23 |
| SMILES | CACTVS | 3.385 | O[CH]1C=C2CCN3Cc4cc5OCOc5cc4[CH]([CH]1O)[CH]23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1c2c(cc3c1OCO3)[C@@H]4[C@@H]([C@H](C=C5[C@H]4N(C2)CC5)O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1c2c(cc3c1OCO3)C4C(C(C=C5C4N(C2)CC5)O)O |
