(1R,2S,3S,6S,7R,10S)-2-ethyl-1-hydroxy-6-methyl-10-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-4-oxa-11-azatricyclo[9.4.1.03,7]hexadecane-5,8,16-trione
PubChem CID: 163072405
Connections displayed (default: 10).
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| 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,6S,7R,10S)-2-ethyl-1-hydroxy-6-methyl-10-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-4-oxa-11-azatricyclo[9.4.1.03,7]hexadecane-5,8,16-trione |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C22H31NO7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IOWYJOAVWWYTFW-PAWSAOMLSA-N |
| Fcsp3 | 0.8181818181818182 |
| Logs | -3.105 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.093 |
| Compound Name | (1R,2S,3S,6S,7R,10S)-2-ethyl-1-hydroxy-6-methyl-10-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-4-oxa-11-azatricyclo[9.4.1.03,7]hexadecane-5,8,16-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 | -3.146538000000002 |
| Inchi | InChI=1S/C22H31NO7/c1-4-13-18-17(12(3)20(26)30-18)15(24)10-14(16-9-11(2)19(25)29-16)23-8-6-5-7-22(13,28)21(23)27/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(=O)C[C@H](N3CCCC[C@@]1(C3=O)O)[C@@H]4C[C@@H](C(=O)O4)C |
| 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