4-Hydroxy-3,10,11-trimethoxy-6-methyl-5,7,8,14-tetrahydrobenzo[e][2]benzazecin-13-one
PubChem CID: 323258
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| Compound Synonyms | 60332-15-2, NSC282146, PROTOTHALIPINE, 4-hydroxy-3,10,11-trimethoxy-6-methyl-5,7,8,14-tetrahydrobenzo[e][2]benzazecin-13-one, DTXSID10314367, NSC-282146 |
|---|---|
| Topological Polar Surface Area | 68.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 501.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-hydroxy-3,10,11-trimethoxy-6-methyl-5,7,8,14-tetrahydrobenzo[e][2]benzazecin-13-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C21H25NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OTIXTLQHXDIHCP-UHFFFAOYSA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -3.683 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.556 |
| Compound Name | 4-Hydroxy-3,10,11-trimethoxy-6-methyl-5,7,8,14-tetrahydrobenzo[e][2]benzazecin-13-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 371.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 371.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 371.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9873734888888896 |
| Inchi | InChI=1S/C21H25NO5/c1-22-8-7-14-10-19(26-3)20(27-4)11-15(14)17(23)9-13-5-6-18(25-2)21(24)16(13)12-22/h5-6,10-11,24H,7-9,12H2,1-4H3 |
| Smiles | CN1CCC2=CC(=C(C=C2C(=O)CC3=C(C1)C(=C(C=C3)OC)O)OC)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Coleonema Pulchellum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Tamarix Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients