(1R,2S,3S,6R,7S,14S)-7-ethyl-1-hydroxy-3-methyl-14-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-5-oxa-13-azatricyclo[11.2.1.02,6]hexadecane-4,8,16-trione
PubChem CID: 102153650
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 110.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 767.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,2S,3S,6R,7S,14S)-7-ethyl-1-hydroxy-3-methyl-14-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-5-oxa-13-azatricyclo[11.2.1.02,6]hexadecane-4,8,16-trione |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C22H31NO7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DEZJIQJDWUSGRK-JEXVHGJISA-N |
| Fcsp3 | 0.8181818181818182 |
| Logs | -3.444 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.258 |
| Compound Name | (1R,2S,3S,6R,7S,14S)-7-ethyl-1-hydroxy-3-methyl-14-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-5-oxa-13-azatricyclo[11.2.1.02,6]hexadecane-4,8,16-trione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 421.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 421.21 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 421.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.146538000000001 |
| Inchi | InChI=1S/C22H31NO7/c1-4-13-15(24)7-5-6-8-23-14(16-9-11(2)19(25)29-16)10-22(28,21(23)27)17-12(3)20(26)30-18(13)17/h11-14,16-18,28H,4-10H2,1-3H3/t11-,12-,13+,14-,16-,17-,18-,22+/m0/s1 |
| Smiles | CC[C@H]1[C@H]2[C@H]([C@@H](C(=O)O2)C)[C@@]3(C[C@H](N(C3=O)CCCCC1=O)[C@@H]4C[C@@H](C(=O)O4)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stemona Sessilifolia (Plant) Rel Props:Source_db:cmaup_ingredients