(3R)-3,5-dimethyl-3-(4-methylpent-3-enyl)-10-[(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-11H-pyrano[3,2-a]carbazol-9-ol
PubChem CID: 145990745
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| Compound Synonyms | CHEMBL4288701 |
|---|---|
| Topological Polar Surface Area | 45.3 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 884.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3R)-3,5-dimethyl-3-(4-methylpent-3-enyl)-10-[(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-11H-pyrano[3,2-a]carbazol-9-ol |
| Prediction Hob | 0.0 |
| Xlogp | 9.2 |
| Molecular Formula | C33H41NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GHJXRAKVYDCAGB-IBTIJVNASA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -5.358 |
| Rotatable Bond Count | 5.0 |
| Logd | 5.953 |
| Compound Name | (3R)-3,5-dimethyl-3-(4-methylpent-3-enyl)-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 | 483.314 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 483.314 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 483.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.591037422222223 |
| Inchi | InChI=1S/C33H41NO2/c1-19(2)9-8-15-33(7)16-14-25-30-27(18-22(6)32(25)36-33)24-12-13-28(35)29(31(24)34-30)26-17-21(5)10-11-23(26)20(3)4/h9,12-14,16-18,20,23,26,34-35H,8,10-11,15H2,1-7H3/t23-,26+,33+/m0/s1 |
| Smiles | CC1=C[C@H]([C@@H](CC1)C(C)C)C2=C(C=CC3=C2NC4=C3C=C(C5=C4C=C[C@@](O5)(C)CCC=C(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