Sulfurmycinone
PubChem CID: 196522
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| Compound Synonyms | Sulfurmycinone, 78173-88-3, DTXSID20228820, methyl (1R,2S,4S)-2,4,5,7-tetrahydroxy-6,11-dioxo-2-(2-oxopropyl)-3,4-dihydro-1H-tetracene-1-carboxylate, 1-Naphthacenecarboxylic acid, 1,2,3,4,6,11-hexahydro-2,4,5,7-tetrahydroxy-6,11-dioxo-2-(2-oxopropyl)-, methyl ester, (1R-(1alpha,2beta,4beta))-, DTXCID70151311, JHYVCDKCOPULDO-PIFXAOAFSA-N |
|---|---|
| Topological Polar Surface Area | 158.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 824.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | methyl (1R,2S,4S)-2,4,5,7-tetrahydroxy-6,11-dioxo-2-(2-oxopropyl)-3,4-dihydro-1H-tetracene-1-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C23H20O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JHYVCDKCOPULDO-PIFXAOAFSA-N |
| Fcsp3 | 0.3043478260869565 |
| Logs | -3.03 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.255 |
| Compound Name | Sulfurmycinone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 440.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 440.111 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 440.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.352604800000001 |
| Inchi | InChI=1S/C23H20O9/c1-9(24)7-23(31)8-14(26)16-11(18(23)22(30)32-2)6-12-17(21(16)29)20(28)15-10(19(12)27)4-3-5-13(15)25/h3-6,14,18,25-26,29,31H,7-8H2,1-2H3/t14-,18-,23+/m0/s1 |
| Smiles | CC(=O)C[C@]1(C[C@@H](C2=C(C3=C(C=C2[C@H]1C(=O)OC)C(=O)C4=C(C3=O)C(=CC=C4)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