[(1R,2R,10S,11S,12S,13R,15R)-12-acetyloxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] acetate
PubChem CID: 21576176
Connections displayed (default: 10).
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| Topological Polar Surface Area | 55.8 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 564.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,2R,10S,11S,12S,13R,15R)-12-acetyloxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.9 |
| Molecular Formula | C20H31NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LSLXWPPVHQKSJX-WRTXMISJSA-N |
| Fcsp3 | 0.9 |
| Logs | -3.202 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.096 |
| Compound Name | [(1R,2R,10S,11S,12S,13R,15R)-12-acetyloxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 349.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 349.225 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 349.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.550769800000001 |
| Inchi | InChI=1S/C20H31NO4/c1-12-10-15-16-6-4-8-21-9-5-7-17(20(16,21)11-12)19(25-14(3)23)18(15)24-13(2)22/h12,15-19H,4-11H2,1-3H3/t12-,15-,16-,17-,18+,19+,20-/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]2[C@H]3CCCN4[C@@]3(C1)[C@H](CCC4)[C@@H]([C@H]2OC(=O)C)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Huperzia Serrata (Plant) Rel Props:Source_db:cmaup_ingredients