1-[[(2S,3R)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-ol
PubChem CID: 10480074
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 69.8 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 723.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 1-[[(2S,3R)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-ol |
| Prediction Hob | 0.0 |
| Xlogp | 4.6 |
| Molecular Formula | C29H37N3O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JRVWIILYWSBUMC-BWCZOYTRSA-N |
| Fcsp3 | 0.5172413793103449 |
| Logs | -2.645 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.155 |
| Compound Name | 1-[[(2S,3R)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 475.283 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 475.283 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 475.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.680367457142857 |
| Inchi | InChI=1S/C29H37N3O3/c1-4-17-16-32-10-8-18-13-27(34-2)28(35-3)15-22(18)26(32)12-19(17)11-25-29-21(7-9-30-25)23-14-20(33)5-6-24(23)31-29/h5-6,13-15,17,19,25-26,30-31,33H,4,7-12,16H2,1-3H3/t17-,19-,25?,26?/m0/s1 |
| Smiles | CC[C@H]1CN2CCC3=CC(=C(C=C3C2C[C@@H]1CC4C5=C(CCN4)C6=C(N5)C=CC(=C6)O)OC)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Carapichea Ipecacuanha (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cistanche Deserticola (Plant) Rel Props:Source_db:cmaup_ingredients