2-[(6R,7S,7aS)-6-hydroxy-1-methyl-2,3,5,6,7,7a-hexahydroindol-7-yl]-4,5-dimethoxybenzaldehyde
PubChem CID: 162888352
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| Topological Polar Surface Area | 59.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 466.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 2-[(6R,7S,7aS)-6-hydroxy-1-methyl-2,3,5,6,7,7a-hexahydroindol-7-yl]-4,5-dimethoxybenzaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Molecular Formula | C18H23NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BPLYDGFDIPPTEO-ZTFGCOKTSA-N |
| Fcsp3 | 0.5 |
| Logs | -2.546 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.584 |
| Compound Name | 2-[(6R,7S,7aS)-6-hydroxy-1-methyl-2,3,5,6,7,7a-hexahydroindol-7-yl]-4,5-dimethoxybenzaldehyde |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 317.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 317.163 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 317.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4361304782608695 |
| Inchi | InChI=1S/C18H23NO4/c1-19-7-6-11-4-5-14(21)17(18(11)19)13-9-16(23-3)15(22-2)8-12(13)10-20/h4,8-10,14,17-18,21H,5-7H2,1-3H3/t14-,17-,18-/m1/s1 |
| Smiles | CN1CCC2=CC[C@H]([C@H]([C@@H]21)C3=CC(=C(C=C3C=O)OC)OC)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Wilsoniana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cassia Sieberiana (Plant) Rel Props:Source_db:cmaup_ingredients