(1S,4R)-4-[3-[benzhydryl(3,3-dimethylbutyl)amino]propyl]-2,3-dihydro-1H-naphthalene-1,4-diol
PubChem CID: 162951515
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| Topological Polar Surface Area | 43.7 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 600.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,4R)-4-[3-[benzhydryl(3,3-dimethylbutyl)amino]propyl]-2,3-dihydro-1H-naphthalene-1,4-diol |
| Prediction Hob | 0.0 |
| Xlogp | 6.6 |
| Molecular Formula | C32H41NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LLPDFJZYRKLCSW-BHDXBOSCSA-N |
| Fcsp3 | 0.4375 |
| Logs | -5.4 |
| Rotatable Bond Count | 10.0 |
| Logd | 4.872 |
| Compound Name | (1S,4R)-4-[3-[benzhydryl(3,3-dimethylbutyl)amino]propyl]-2,3-dihydro-1H-naphthalene-1,4-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 471.314 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 471.314 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 471.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.6177680285714295 |
| Inchi | InChI=1S/C32H41NO2/c1-31(2,3)22-24-33(30(25-13-6-4-7-14-25)26-15-8-5-9-16-26)23-12-20-32(35)21-19-29(34)27-17-10-11-18-28(27)32/h4-11,13-18,29-30,34-35H,12,19-24H2,1-3H3/t29-,32+/m0/s1 |
| Smiles | CC(C)(C)CCN(CCC[C@]1(CC[C@@H](C2=CC=CC=C21)O)O)C(C3=CC=CC=C3)C4=CC=CC=C4 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Fritillaria Pallidiflora (Plant) Rel Props:Source_db:cmaup_ingredients