4-demethoxydaunorubicin | SBID = 1995 | Compound |
Structure
Molecular Properties
| Interactions: | 1 | ||
| PubChem TPSA/Å2: | 177.0 | ||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | 1.9 | ||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | 0.0 | ||
| Number of H-Bond Donors: | 5.0 | ||
| Number of H-Bond Acceptors: | 10.0 | ||
| Number of Stereogenic Bonds (E/Z): | 0.0 | ||
| Number of Stereogenic Atoms (R/S): | 6.0 | ||
| 3D Volume/Å3: | 357.9 | ||
| Sum Formula: | C26H27NO9 | ||
| M / g/mol: | 497.5 | ||
| Complexity: | 912.0 | ||
| Number of Conformers: | 10.0 |
Identifiers
- Tags: drug
- Name: 4-demethoxydaunorubicin
- Preferred Abbreviation: Idarubicin
- IUPAC Name: (7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione
- CAS: 58957-92-9
- CID: 42890
- InChiKey: XDXDZDZNSLXDNA-TZNDIEGXSA-N
- InChi: InChI=1S/C26H27NO9/c1-10-21(29)15(27)7-17(35-10)36-16-9-26(34,11(2)28)8-14-18(16)25(33)20-19(24(14)32)22(30)12-5-3-4-6-13(12)23(20)31/h3-6,10,15-17,21,29,32-34H,7-9,27H2,1-2H3/t10-,15-,16-,17-,21+,26-/m0/s1
- CanoSmiles: CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=CC=CC=C5C4=O)O)(C(=O)C)O)N)O
- IsoSmiles: C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=CC=CC=C5C4=O)O)(C(=O)C)O)N)O
