7-Deoxypyrromycinone
PubChem CID: 167969
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| Compound Synonyms | 7-Deoxypyrromycinone, 21179-18-0, 7-dPO, methyl (1R,2R)-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate, 1-Naphthacenecarboxylic acid, 2-ethyl-1,2,3,4,6,11-hexahydro-2,5,7,10-tetrahydroxy-6,11-dioxo-, methyl ester, (1R-trans)-, DTXSID90943513, Methyl 2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate |
|---|---|
| Topological Polar Surface Area | 141.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 737.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | methyl (1R,2R)-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C22H20O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IJRICRPCKTYENC-HTAPYJJXSA-N |
| Fcsp3 | 0.3181818181818182 |
| Logs | -3.303 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.058 |
| Compound Name | 7-Deoxypyrromycinone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 412.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 412.116 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 412.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.8699428000000005 |
| Inchi | InChI=1S/C22H20O8/c1-3-22(29)7-6-9-10(17(22)21(28)30-2)8-11-14(18(9)25)20(27)16-13(24)5-4-12(23)15(16)19(11)26/h4-5,8,17,23-25,29H,3,6-7H2,1-2H3/t17-,22+/m0/s1 |
| Smiles | CC[C@]1(CCC2=C(C3=C(C=C2[C@H]1C(=O)OC)C(=O)C4=C(C=CC(=C4C3=O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ambrosia Artemisiifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rosa Henryi (Plant) Rel Props:Source_db:cmaup_ingredients