(2S,6S)-2,16-dimethoxy-5,5-dimethyl-12-oxa-10-azatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),10,13,15-tetraene-3,8-dione
PubChem CID: 101006953
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| Topological Polar Surface Area | 78.6 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 576.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S,6S)-2,16-dimethoxy-5,5-dimethyl-12-oxa-10-azatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),10,13,15-tetraene-3,8-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C18H19NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JMRWCUBVKKBWDG-BBATYDOGSA-N |
| Fcsp3 | 0.5 |
| Logs | -4.081 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.619 |
| Compound Name | (2S,6S)-2,16-dimethoxy-5,5-dimethyl-12-oxa-10-azatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),10,13,15-tetraene-3,8-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 329.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 329.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 329.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3189824 |
| Inchi | InChI=1S/C18H19NO5/c1-17(2)8-12(21)18(23-4)11(17)7-10(20)14-13(18)15(22-3)9-5-6-24-16(9)19-14/h5-6,11H,7-8H2,1-4H3/t11-,18+/m0/s1 |
| Smiles | CC1(CC(=O)[C@@]2([C@H]1CC(=O)C3=C2C(=C4C=COC4=N3)OC)OC)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Galium Aparine (Plant) Rel Props:Source_db:cmaup_ingredients