8-methoxy-3,3,5-trimethyl-9-[2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]-11H-pyrano[3,2-a]carbazole
PubChem CID: 145980614
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| Compound Synonyms | CHEMBL4281497 |
|---|---|
| Topological Polar Surface Area | 43.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 786.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 8-methoxy-3,3,5-trimethyl-9-[2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]-11H-pyrano[3,2-a]carbazole |
| Prediction Hob | 0.0 |
| Xlogp | 6.9 |
| Molecular Formula | C29H35NO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HXPNMVWPOAPFSH-LJQANCHMSA-N |
| Fcsp3 | 0.4482758620689655 |
| Logs | -5.546 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.305 |
| Compound Name | 8-methoxy-3,3,5-trimethyl-9-[2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]-11H-pyrano[3,2-a]carbazole |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 445.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 445.262 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 445.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.989853751515152 |
| Inchi | InChI=1S/C29H35NO3/c1-17-8-10-19(11-9-17)29(5,6)32-25-16-23-21(15-24(25)31-7)22-14-18(2)27-20(26(22)30-23)12-13-28(3,4)33-27/h8,12-16,19,30H,9-11H2,1-7H3/t19-/m1/s1 |
| Smiles | CC1=CC[C@H](CC1)C(C)(C)OC2=C(C=C3C(=C2)NC4=C3C=C(C5=C4C=CC(O5)(C)C)C)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Murraya Microphylla (Plant) Rel Props:Source_db:cmaup_ingredients