(1S,6S,9S)-3-hydroxy-6-methyl-13-azatetracyclo[11.3.1.01,9.04,9]heptadec-3-ene-2,8-dione
PubChem CID: 57342090
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 57.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 566.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,6S,9S)-3-hydroxy-6-methyl-13-azatetracyclo[11.3.1.01,9.04,9]heptadec-3-ene-2,8-dione |
| Prediction Hob | 1.0 |
| Xlogp | 0.9 |
| Molecular Formula | C17H23NO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZTICNAGRBXGGEE-MZPVMMEZSA-N |
| Fcsp3 | 0.7647058823529411 |
| Logs | -2.558 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.936 |
| Compound Name | (1S,6S,9S)-3-hydroxy-6-methyl-13-azatetracyclo[11.3.1.01,9.04,9]heptadec-3-ene-2,8-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 289.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 289.168 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 289.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.188525 |
| Inchi | InChI=1S/C17H23NO3/c1-11-8-12-14(20)15(21)16-4-2-6-18(10-16)7-3-5-17(12,16)13(19)9-11/h11,20H,2-10H2,1H3/t11-,16-,17+/m0/s1 |
| Smiles | C[C@H]1CC2=C(C(=O)[C@@]34[C@@]2(CCCN(C3)CCC4)C(=O)C1)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lycopodium Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients