6-Methyl-5-(6-methyl-2,8-dioxo-9-azatricyclo[7.4.3.04,13]hexadec-4(13)-en-5-yl)-9-azatricyclo[7.4.3.04,13]hexadec-4(13)-ene-2,8-dione
PubChem CID: 5320531
Connections displayed (default: 10).
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| Topological Polar Surface Area | 74.8 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-methyl-5-(6-methyl-2,8-dioxo-9-azatricyclo[7.4.3.04,13]hexadec-4(13)-en-5-yl)-9-azatricyclo[7.4.3.04,13]hexadec-4(13)-ene-2,8-dione |
| Prediction Hob | 0.0 |
| Xlogp | 1.3 |
| Molecular Formula | C32H44N2O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NKORDQHTEAGHPH-UHFFFAOYSA-N |
| Fcsp3 | 0.75 |
| Logs | -2.629 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.016 |
| Compound Name | 6-Methyl-5-(6-methyl-2,8-dioxo-9-azatricyclo[7.4.3.04,13]hexadec-4(13)-en-5-yl)-9-azatricyclo[7.4.3.04,13]hexadec-4(13)-ene-2,8-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 520.33 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 520.33 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 520.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.821426800000003 |
| Inchi | InChI=1S/C32H44N2O4/c1-19-15-29(37)33-11-3-7-21-23(9-5-13-33)27(35)17-25(21)31(19)32-20(2)16-30(38)34-12-4-8-22-24(10-6-14-34)28(36)18-26(22)32/h19-20,23-24,31-32H,3-18H2,1-2H3 |
| Smiles | CC1CC(=O)N2CCCC3C(=C(C1C4C(CC(=O)N5CCCC6C(=C4CC6=O)CCC5)C)CC3=O)CCC2 |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phlegmariurus Fordii (Plant) Rel Props:Source_db:cmaup_ingredients