(1S,9S,10R)-4,5,13-trimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-12-one
PubChem CID: 44584232
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| Compound Synonyms | CHEMBL515350 |
|---|---|
| Topological Polar Surface Area | 48.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 526.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,9S,10R)-4,5,13-trimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-12-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C20H27NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UVQNELLAYVUQEY-NHVABWETSA-N |
| Fcsp3 | 0.65 |
| Logs | -2.193 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.257 |
| Compound Name | (1S,9S,10R)-4,5,13-trimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-12-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 345.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 345.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 345.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.378821800000001 |
| Inchi | InChI=1S/C20H27NO4/c1-21-6-5-20-11-19(25-4)16(22)9-14(20)15(21)7-12-8-17(23-2)18(24-3)10-13(12)20/h8,10,14-15,19H,5-7,9,11H2,1-4H3/t14-,15-,19?,20+/m0/s1 |
| Smiles | CN1CC[C@]23CC(C(=O)C[C@H]2[C@@H]1CC4=CC(=C(C=C34)OC)OC)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nectandra Salicifolia (Plant) Rel Props:Source_db:cmaup_ingredients