(1R,2S,10S,12S,13R,16R,18R)-1,13,17,17-tetramethyl-9-azapentacyclo[10.8.0.02,10.03,8.013,18]icosa-3,5,7-trien-16-ol
PubChem CID: 46871719
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| Compound Synonyms | CHEMBL1086376, BDBM50320387 |
|---|---|
| Topological Polar Surface Area | 32.299 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 558.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,2S,10S,12S,13R,16R,18R)-1,13,17,17-tetramethyl-9-azapentacyclo[10.8.0.02,10.03,8.013,18]icosa-3,5,7-trien-16-ol |
| Prediction Hob | 1.0 |
| Xlogp | 5.7 |
| Molecular Formula | C23H33NO |
| Prediction Swissadme | 0.0 |
| Inchi Key | HVKUYPXKTAMIFI-SZKCUPFNSA-N |
| Fcsp3 | 0.7391304347826086 |
| Logs | -6.155 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.604 |
| Compound Name | (1R,2S,10S,12S,13R,16R,18R)-1,13,17,17-tetramethyl-9-azapentacyclo[10.8.0.02,10.03,8.013,18]icosa-3,5,7-trien-16-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 339.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 339.256 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 339.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.6884426 |
| Inchi | InChI=1S/C23H33NO/c1-21(2)17-9-11-23(4)18(22(17,3)12-10-19(21)25)13-16-20(23)14-7-5-6-8-15(14)24-16/h5-8,16-20,24-25H,9-13H2,1-4H3/t16-,17-,18-,19+,20-,22-,23+/m0/s1 |
| Smiles | C[C@]12CC[C@H](C([C@@H]1CC[C@@]3([C@H]2C[C@H]4[C@@H]3C5=CC=CC=C5N4)C)(C)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Araucaria Bidwillii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lupinus Albus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Orobanche Coerulescens (Plant) Rel Props:Source_db:cmaup_ingredients