Flueggenine A
PubChem CID: 11567658
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| Compound Synonyms | Flueggenine A, (1S,8S,13R)-6-[(1S,7S,8S,13R)-3-Oxo-2-oxa-9-azatetracyclo[6.5.1.01,5.09,13]tetradec-4-en-7-yl]-2-oxa-9-azatetracyclo[6.5.1.01,5.09,13]tetradeca-4,6-dien-3-one, (1S,8S,13R)-6-((1S,7S,8S,13R)-3-oxo-2-oxa-9-azatetracyclo(6.5.1.01,5.09,13)tetradec-4-en-7-yl)-2-oxa-9-azatetracyclo(6.5.1.01,5.09,13)tetradeca-4,6-dien-3-one, 887632-63-5 |
|---|---|
| Topological Polar Surface Area | 59.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,8S,13R)-6-[(1S,7S,8S,13R)-3-oxo-2-oxa-9-azatetracyclo[6.5.1.01,5.09,13]tetradec-4-en-7-yl]-2-oxa-9-azatetracyclo[6.5.1.01,5.09,13]tetradeca-4,6-dien-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.6 |
| Molecular Formula | C24H26N2O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PUGSEMPSWVKNDX-RXAKBCPYSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.414 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.539 |
| Compound Name | Flueggenine A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 406.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 406.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 406.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6532884000000014 |
| Inchi | InChI=1S/C24H26N2O4/c27-21-8-13-7-16(18-12-23(13,29-21)19-3-2-6-26(18)19)15-9-14-11-24(17(15)10-22(28)30-24)20-4-1-5-25(14)20/h8-10,14,16,18-20H,1-7,11-12H2/t14-,16+,18+,19-,20-,23+,24+/m1/s1 |
| Smiles | C1C[C@@H]2[C@]34C[C@H](N2C1)C=C(C3=CC(=O)O4)[C@@H]5CC6=CC(=O)O[C@@]67C[C@@H]5N8[C@@H]7CCC8 |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nasturtium Officinale (Plant) Rel Props:Source_db:cmaup_ingredients