Heroin | SBID = 653 | Compound |
Structure
Molecular Properties
| Interactions: | 1 | ||
| PubChem TPSA/Å2: | 65.1 | ||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | 1.5 | ||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | 0.0 | ||
| Number of H-Bond Donors: | 0.0 | ||
| Number of H-Bond Acceptors: | 6.0 | ||
| Number of Stereogenic Bonds (E/Z): | 0.0 | ||
| Number of Stereogenic Atoms (R/S): | 5.0 | ||
| 3D Volume/Å3: | 273.3 | ||
| Sum Formula: | C21H23NO5 | ||
| M / g/mol: | 369.4 | ||
| Complexity: | 692.0 | ||
| Number of Conformers: | 10.0 |
Identifiers
- Tags: typical guest, drug
- Name: Heroin
- Preferred Abbreviation: Heroin
- IUPAC Name: [(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate
- CAS: 561-27-3
- CID: 5462328
- InChiKey: GVGLGOZIDCSQPN-PVHGPHFFSA-N
- InChi: InChI=1S/C21H23NO5/c1-11(23)25-16-6-4-13-10-15-14-5-7-17(26-12(2)24)20-21(14,8-9-22(15)3)18(13)19(16)27-20/h4-7,14-15,17,20H,8-10H2,1-3H3/t14-,15+,17-,20-,21-/m0/s1
- CanoSmiles: CC(=O)OC1C=CC2C3CC4=C5C2(C1OC5=C(C=C4)OC(=O)C)CCN3C
- IsoSmiles: CC(=O)O[C@H]1C=C[C@H]2[C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)OC(=O)C)CCN3C
