(1R,2S,10S,13S,14R,15S)-2,14-dihydroxy-15-methyl-6-oxido-6-azoniatetracyclo[8.6.0.01,6.02,13]hexadecan-11-one
PubChem CID: 102026861
Connections displayed (default: 10).
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| Topological Polar Surface Area | 75.6 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 497.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,2S,10S,13S,14R,15S)-2,14-dihydroxy-15-methyl-6-oxido-6-azoniatetracyclo[8.6.0.01,6.02,13]hexadecan-11-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.2 |
| Molecular Formula | C16H25NO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IGVAYTKOVZGEKF-NFDSEXAMSA-N |
| Fcsp3 | 0.9375 |
| Logs | -0.593 |
| Rotatable Bond Count | 0.0 |
| Logd | -1.622 |
| Compound Name | (1R,2S,10S,13S,14R,15S)-2,14-dihydroxy-15-methyl-6-oxido-6-azoniatetracyclo[8.6.0.01,6.02,13]hexadecan-11-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 295.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 295.178 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 295.37 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5579497999999998 |
| Inchi | InChI=1S/C16H25NO4/c1-10-9-15-11-4-2-6-17(15,21)7-3-5-16(15,20)12(14(10)19)8-13(11)18/h10-12,14,19-20H,2-9H2,1H3/t10-,11+,12-,14+,15+,16-,17?/m0/s1 |
| Smiles | C[C@H]1C[C@]23[C@@H]4CCC[N+]2(CCC[C@@]3([C@H]([C@@H]1O)CC4=O)O)[O-] |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lycopodium Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients