7-Deoxydoxorubicinone
PubChem CID: 83958
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| Compound Synonyms | 7-Deoxydoxorubicinone, 38554-25-5, 7-Deoxyadriamycin aglycone, 7-Deoxydoxorubicin aglycone, 7-Deoxyadriamycinone, 7-Deoxy Doxorubicin Aglycone, Adriamycin 7-deoxyaglycone, 7-Deoxyepirubicin Aglycone, Doxorubicin 7-deoxyaglycone, NSC 270536, VB2YU5128G, 7-Deoxy Doxorubicin Aglycone (> 75%), (9R)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione, 5,12-Naphthacenedione, 7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-, (R)-, NSC-270536, 5,12-Naphthacenedione, 7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-, (8R)-, UNII-VB2YU5128G, CHEMBL3508144, SCHEMBL12228502, (8R)-7,8,9,10-Tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-5,12-naphthacenedione, G91389, Q27291737, 8-Glycoloyl-6,8,11-trihydroxy-1-methoxy-7,8,9,10-tetrahydro-5,12-naphthacenedione #, (R)-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione, 5,12-Naphthacenedione, 7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-, (R)-(9CI) |
|---|---|
| Topological Polar Surface Area | 141.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 707.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (9R)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Is Pains | True |
| Molecular Formula | C21H18O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QHGFPRZWWKUHKF-OAQYLSRUSA-N |
| Fcsp3 | 0.2857142857142857 |
| Rotatable Bond Count | 3.0 |
| Compound Name | 7-Deoxydoxorubicinone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 398.1 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 398.1 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 398.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.843582296551724 |
| Inchi | InChI=1S/C21H18O8/c1-29-12-4-2-3-10-14(12)20(27)16-15(18(10)25)19(26)11-7-21(28,13(23)8-22)6-5-9(11)17(16)24/h2-4,22,24,26,28H,5-8H2,1H3/t21-/m1/s1 |
| Smiles | COC1=CC=CC2=C1C(=O)C3=C(C4=C(C[C@](CC4)(C(=O)CO)O)C(=C3C2=O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Adonis Amurensis (Plant) Rel Props:Source_db:cmaup_ingredients