Phaitanthrin D
PubChem CID: 44561298
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| Compound Synonyms | Phaitanthrin D, (1S,5R)-3-oxa-12,20-diazapentacyclo(10.8.0.01,5.06,11.014,19)icosa-6,8,10,14,16,18-hexaene-4,13-dione, (1S,5R)-3-oxa-12,20-diazapentacyclo[10.8.0.01,5.06,11.014,19]icosa-6,8,10,14,16,18-hexaene-4,13-dione, CHEMBL509375, 1033722-05-2 |
|---|---|
| Topological Polar Surface Area | 58.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 536.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,5R)-3-oxa-12,20-diazapentacyclo[10.8.0.01,5.06,11.014,19]icosa-6,8,10,14,16,18-hexaene-4,13-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C17H12N2O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YVTWVVANWZQLQY-WMLDXEAASA-N |
| Fcsp3 | 0.1764705882352941 |
| Logs | -5.444 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.697 |
| Compound Name | Phaitanthrin D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 292.085 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 292.085 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 292.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3473591636363635 |
| Inchi | InChI=1S/C17H12N2O3/c20-15-10-5-1-3-7-12(10)18-17-9-22-16(21)14(17)11-6-2-4-8-13(11)19(15)17/h1-8,14,18H,9H2/t14-,17+/m0/s1 |
| Smiles | C1[C@]23[C@@H](C4=CC=CC=C4N2C(=O)C5=CC=CC=C5N3)C(=O)O1 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phaius Mishmensis (Plant) Rel Props:Source_db:cmaup_ingredients