(1S,2S,3S,6S,7S,8R,10S)-2-ethyl-8-hydroxy-6-methyl-10-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-4-oxa-11-azatetracyclo[9.4.1.01,8.03,7]hexadecane-5,16-dione
PubChem CID: 102326284
Connections displayed (default: 10).
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| Topological Polar Surface Area | 93.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 768.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,2S,3S,6S,7S,8R,10S)-2-ethyl-8-hydroxy-6-methyl-10-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-4-oxa-11-azatetracyclo[9.4.1.01,8.03,7]hexadecane-5,16-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C22H31NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YOBIPOVYJKVGIS-ZXCDKFABSA-N |
| Fcsp3 | 0.8636363636363636 |
| Logs | -2.1 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.059 |
| Compound Name | (1S,2S,3S,6S,7S,8R,10S)-2-ethyl-8-hydroxy-6-methyl-10-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-4-oxa-11-azatetracyclo[9.4.1.01,8.03,7]hexadecane-5,16-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 405.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 405.215 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 405.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3371442000000013 |
| Inchi | InChI=1S/C22H31NO6/c1-4-13-17-16(12(3)19(25)29-17)22(27)10-14(15-9-11(2)18(24)28-15)23-8-6-5-7-21(13,22)20(23)26/h11-17,27H,4-10H2,1-3H3/t11-,12-,13+,14-,15-,16-,17-,21+,22+/m0/s1 |
| Smiles | CC[C@@H]1[C@H]2[C@H]([C@@H](C(=O)O2)C)[C@]3([C@]14CCCCN(C4=O)[C@@H](C3)[C@@H]5C[C@@H](C(=O)O5)C)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stemona Sessilifolia (Plant) Rel Props:Source_db:cmaup_ingredients