Tetracenomycin D3 methylester
PubChem CID: 443787
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| Compound Synonyms | Tetracenomycin D3 methylester, tetracenomycin D3 methyl ester, 104513-07-7, CHEBI:32203, DTXSID40332130, methyl 3,8,10,12-tetrahydroxy-1-methyl-6,11-dioxotetracene-2-carboxylate, methyl 3,8,10,12-tetrahydroxy-1-methyl-6,11-dioxo-6,11-dihydrotetracene-2-carboxylate, 6,11-Dihydro-3,8,10,12-tetrahydroxy-1-methyl-6,11-dioxo-2-naphthacenecarboxylic acid methyl ester, DTXCID90283224, Q27114820 |
|---|---|
| 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 | 0.0 |
| Iupac Name | methyl 3,8,10,12-tetrahydroxy-1-methyl-6,11-dioxotetracene-2-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C21H14O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RQYUIUSZANHVJK-UHFFFAOYSA-N |
| Fcsp3 | 0.0952380952380952 |
| Logs | -6.099 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.506 |
| Compound Name | Tetracenomycin D3 methylester |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 394.069 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 394.069 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 394.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.093752862068966 |
| Inchi | InChI=1S/C21H14O8/c1-7-14-8(4-12(23)15(7)21(28)29-2)3-10-17(19(14)26)20(27)16-11(18(10)25)5-9(22)6-13(16)24/h3-6,22-24,26H,1-2H3 |
| Smiles | CC1=C(C(=CC2=CC3=C(C(=C12)O)C(=O)C4=C(C3=O)C=C(C=C4O)O)O)C(=O)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Andrographis Elongata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Paratinospora Sagittata (Plant) Rel Props:Source_db:cmaup_ingredients