8-methoxy-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: 145987637
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| Compound Synonyms | CHEMBL4292126 |
|---|---|
| Topological Polar Surface Area | 54.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 788.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 8-methoxy-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 | 0.0 |
| Xlogp | 7.2 |
| Molecular Formula | C29H35NO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MHTZYNRDWKOMRP-AZUAARDMSA-N |
| Fcsp3 | 0.4482758620689655 |
| Logs | -2.755 |
| Rotatable Bond Count | 3.0 |
| Logd | 5.425 |
| Compound Name | 8-methoxy-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 | 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 | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.263753751515152 |
| Inchi | InChI=1S/C29H35NO3/c1-15(2)18-9-8-16(3)12-20(18)24-26-22(14-23(32-7)27(24)31)21-13-17(4)28-19(25(21)30-26)10-11-29(5,6)33-28/h10-15,18,20,30-31H,8-9H2,1-7H3/t18-,20+/m0/s1 |
| Smiles | CC1=C[C@H]([C@@H](CC1)C(C)C)C2=C3C(=CC(=C2O)OC)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