2-[(1S,2R,6R)-2,6-bis[5-[2-(dimethylamino)ethyl]-2-methoxyphenyl]-4-methylcyclohex-3-en-1-yl]propan-2-ol
PubChem CID: 100989805
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 45.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 721.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 2-[(1S,2R,6R)-2,6-bis[5-[2-(dimethylamino)ethyl]-2-methoxyphenyl]-4-methylcyclohex-3-en-1-yl]propan-2-ol |
| Prediction Hob | 0.0 |
| Xlogp | 5.2 |
| Molecular Formula | C32H48N2O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WSOSKSMURDELEL-WAKHXKBOSA-N |
| Fcsp3 | 0.5625 |
| Logs | -3.48 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.593 |
| Compound Name | 2-[(1S,2R,6R)-2,6-bis[5-[2-(dimethylamino)ethyl]-2-methoxyphenyl]-4-methylcyclohex-3-en-1-yl]propan-2-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 508.366 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 508.366 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 508.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.8031314000000025 |
| Inchi | InChI=1S/C32H48N2O3/c1-22-18-27(25-20-23(14-16-33(4)5)10-12-29(25)36-8)31(32(2,3)35)28(19-22)26-21-24(15-17-34(6)7)11-13-30(26)37-9/h10-13,18,20-21,27-28,31,35H,14-17,19H2,1-9H3/t27-,28-,31+/m0/s1 |
| Smiles | CC1=C[C@H]([C@H]([C@@H](C1)C2=C(C=CC(=C2)CCN(C)C)OC)C(C)(C)O)C3=C(C=CC(=C3)CCN(C)C)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Commiphora Kua (Plant) Rel Props:Source_db:cmaup_ingredients