Tetracenomycin C
PubChem CID: 73632
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| Compound Synonyms | Tetracenomycin C, 71135-22-3, methyl (6aR,7S,10aR)-6a,7,10a,12-tetrahydroxy-3,8-dimethoxy-1-methyl-6,10,11-trioxo-7H-tetracene-2-carboxylate, methyl (6aR,7S,10aR)-6a,7,10a,12-tetrahydroxy-3,8-dimethoxy-1-methyl-6,10,11-trioxo-6,6a,7,10,10a,11-hexahydrotetracene-2-carboxylate, NSC 309451, CHEBI:9470, DTXSID001037032, NSC309451, 2-Naphthacenecarboxylic acid, 6,6a,7,10,10a,11-hexahydro-6a,10a,12,?-tetrahydroxy-3,?-dimethoxy-1-methyl-6,11,?-trioxo-, methyl ester, C06801, Q27108403 |
|---|---|
| Topological Polar Surface Area | 177.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 959.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | methyl (6aR,7S,10aR)-6a,7,10a,12-tetrahydroxy-3,8-dimethoxy-1-methyl-6,10,11-trioxo-7H-tetracene-2-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 0.4 |
| Molecular Formula | C23H20O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ULHJWHCSSAEMLW-UEVCKROQSA-N |
| Fcsp3 | 0.3043478260869565 |
| Logs | -4.795 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.567 |
| Compound Name | Tetracenomycin C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 472.101 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 472.101 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 472.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.999739458823531 |
| Inchi | InChI=1S/C23H20O11/c1-8-14-9(6-11(32-2)15(8)21(29)34-4)5-10-16(17(14)25)20(28)22(30)13(24)7-12(33-3)19(27)23(22,31)18(10)26/h5-7,19,25,27,30-31H,1-4H3/t19-,22-,23-/m1/s1 |
| Smiles | CC1=C(C(=CC2=CC3=C(C(=C12)O)C(=O)[C@@]4(C(=O)C=C([C@H]([C@@]4(C3=O)O)O)OC)O)OC)C(=O)OC |
| Nring | 3.0 |
| 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