3-[(1R,2R,7S,10R,13R,14S)-1-methyl-14-propan-2-yl-12-azatetracyclo[8.6.0.02,13.03,7]hexadec-3-en-2-yl]propanoic acid
PubChem CID: 163188345
Connections displayed (default: 10).
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| Topological Polar Surface Area | 49.3 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 583.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | 3-[(1R,2R,7S,10R,13R,14S)-1-methyl-14-propan-2-yl-12-azatetracyclo[8.6.0.02,13.03,7]hexadec-3-en-2-yl]propanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C22H35NO2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RVEHXCTUKLDIGQ-IUSKLVQGSA-N |
| Fcsp3 | 0.8636363636363636 |
| Logs | -4.122 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.664 |
| Compound Name | 3-[(1R,2R,7S,10R,13R,14S)-1-methyl-14-propan-2-yl-12-azatetracyclo[8.6.0.02,13.03,7]hexadec-3-en-2-yl]propanoic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 345.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 345.267 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 345.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0727674 |
| Inchi | InChI=1S/C22H35NO2/c1-14(2)17-9-11-21(3)16-8-7-15-5-4-6-18(15)22(21,12-10-19(24)25)20(17)23-13-16/h6,14-17,20,23H,4-5,7-13H2,1-3H3,(H,24,25)/t15-,16-,17-,20+,21+,22+/m0/s1 |
| Smiles | CC(C)[C@@H]1CC[C@@]2([C@H]3CC[C@@H]4CCC=C4[C@@]2([C@@H]1NC3)CCC(=O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aralia Cordata (Plant) Rel Props:Source_db:cmaup_ingredients