3,3,5-trimethyl-9-(4-methyl-1-propan-2-ylcyclohex-3-en-1-yl)oxy-11H-pyrano[3,2-a]carbazole
PubChem CID: 145993261
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| Compound Synonyms | CHEMBL4284927 |
|---|---|
| Topological Polar Surface Area | 34.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 739.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,3,5-trimethyl-9-(4-methyl-1-propan-2-ylcyclohex-3-en-1-yl)oxy-11H-pyrano[3,2-a]carbazole |
| Prediction Hob | 1.0 |
| Xlogp | 7.3 |
| Molecular Formula | C28H33NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BODDYKIMWPFIST-UHFFFAOYSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -6.321 |
| Rotatable Bond Count | 3.0 |
| Logd | 5.883 |
| Compound Name | 3,3,5-trimethyl-9-(4-methyl-1-propan-2-ylcyclohex-3-en-1-yl)oxy-11H-pyrano[3,2-a]carbazole |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 415.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 415.251 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 415.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.121599980645161 |
| Inchi | InChI=1S/C28H33NO2/c1-17(2)28(13-9-18(3)10-14-28)30-20-7-8-21-23-15-19(4)26-22(11-12-27(5,6)31-26)25(23)29-24(21)16-20/h7-9,11-12,15-17,29H,10,13-14H2,1-6H3 |
| Smiles | CC1=CCC(CC1)(C(C)C)OC2=CC3=C(C=C2)C4=C(N3)C5=C(C(=C4)C)OC(C=C5)(C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Murraya Microphylla (Plant) Rel Props:Source_db:cmaup_ingredients