2-Cyclohexyl-8-(3,4,5-trimethoxyphenyl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one
PubChem CID: 127043787
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| Compound Synonyms | CHEMBL3810378, SCHEMBL20789004 |
|---|---|
| Topological Polar Surface Area | 75.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 812.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-cyclohexyl-8-(3,4,5-trimethoxyphenyl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.6 |
| Molecular Formula | C27H29NO7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DATMDAWTXYUGEN-UHFFFAOYSA-N |
| Fcsp3 | 0.4444444444444444 |
| Logs | -5.276 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.283 |
| Compound Name | 2-Cyclohexyl-8-(3,4,5-trimethoxyphenyl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 479.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 479.194 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 479.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.647394085714288 |
| Inchi | InChI=1S/C27H29NO7/c1-30-22-9-15(10-23(31-2)26(22)32-3)24-17-11-20-21(35-14-34-20)12-18(17)28(16-7-5-4-6-8-16)19-13-33-27(29)25(19)24/h9-12,16,24H,4-8,13-14H2,1-3H3 |
| Smiles | COC1=CC(=CC(=C1OC)OC)C2C3=CC4=C(C=C3N(C5=C2C(=O)OC5)C6CCCCC6)OCO4 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bridelia Ferruginea (Plant) Rel Props:Source_db:cmaup_ingredients