[(1S,2S,10S,11R,13S,14S)-11-acetyloxy-2-hydroxy-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-14-yl] acetate
PubChem CID: 102347841
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| Topological Polar Surface Area | 76.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 580.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1S,2S,10S,11R,13S,14S)-11-acetyloxy-2-hydroxy-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-14-yl] acetate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Is Pains | False |
| Molecular Formula | C19H29NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JKXUXGBVNZSYFC-ATNRFADISA-N |
| Fcsp3 | 0.8947368421052632 |
| Rotatable Bond Count | 4.0 |
| Compound Name | [(1S,2S,10S,11R,13S,14S)-11-acetyloxy-2-hydroxy-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-14-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 351.205 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 351.205 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 351.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6180466000000004 |
| Inchi | InChI=1S/C19H29NO5/c1-12(21)24-16-6-8-18-14-5-3-9-20(18)10-4-7-19(18,23)15(16)11-17(14)25-13(2)22/h14-17,23H,3-11H2,1-2H3/t14-,15+,16+,17-,18+,19+/m1/s1 |
| Smiles | CC(=O)O[C@H]1CC[C@@]23[C@@H]4CCCN2CCC[C@@]3([C@H]1C[C@H]4OC(=O)C)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lycopodium Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients