(5S,9R,13R,16S)-4,6,7,13-tetramethyl-16-propan-2-yl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-20-ol
PubChem CID: 5318176
Connections displayed (default: 10).
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| Topological Polar Surface Area | 23.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 669.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (5S,9R,13R,16S)-4,6,7,13-tetramethyl-16-propan-2-yl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-20-ol |
| Prediction Hob | 1.0 |
| Xlogp | 6.0 |
| Molecular Formula | C26H43NO |
| Prediction Swissadme | 0.0 |
| Inchi Key | VRUXWSSLYPFJSF-USKGXQSWSA-N |
| Fcsp3 | 0.9230769230769232 |
| Logs | -4.96 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.266 |
| Compound Name | (5S,9R,13R,16S)-4,6,7,13-tetramethyl-16-propan-2-yl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-20-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 385.334 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 385.334 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 385.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.9638432 |
| Inchi | InChI=1S/C26H43NO/c1-15(2)18-7-9-25(5)19(12-18)13-22(28)23-20(25)8-10-26-14-27(6)17(4)24(26)16(3)11-21(23)26/h13,15-18,20-24,28H,7-12,14H2,1-6H3/t16?,17?,18-,20?,21?,22?,23?,24+,25-,26+/m0/s1 |
| Smiles | CC1CC2C3C(CC[C@]24[C@H]1C(N(C4)C)C)[C@]5(CC[C@@H](CC5=CC3O)C(C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Strychnos Nux-Vomica (Plant) Rel Props:Source_db:cmaup_ingredients