3,3,5-trimethyl-10-[(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-11H-pyrano[3,2-a]carbazol-9-ol
PubChem CID: 145981139
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4278042 |
|---|---|
| Topological Polar Surface Area | 45.3 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 739.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 3,3,5-trimethyl-10-[(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-11H-pyrano[3,2-a]carbazol-9-ol |
| Prediction Hob | 1.0 |
| Xlogp | 7.3 |
| Molecular Formula | C28H33NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YMYLFXVATQVYAG-GHTZIAJQSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -2.768 |
| Rotatable Bond Count | 2.0 |
| Logd | 5.584 |
| Compound Name | 3,3,5-trimethyl-10-[(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-11H-pyrano[3,2-a]carbazol-9-ol |
| 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 | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.1812999806451625 |
| Inchi | InChI=1S/C28H33NO2/c1-15(2)18-8-7-16(3)13-21(18)24-23(30)10-9-19-22-14-17(4)27-20(25(22)29-26(19)24)11-12-28(5,6)31-27/h9-15,18,21,29-30H,7-8H2,1-6H3/t18-,21+/m0/s1 |
| Smiles | CC1=C[C@H]([C@@H](CC1)C(C)C)C2=C(C=CC3=C2NC4=C3C=C(C5=C4C=CC(O5)(C)C)C)O |
| 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