(1S,2R,3S,3'R,4R,4'R,6R)-3-ethyl-4'-hydroxy-3'-methyl-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[5-oxa-10-azatricyclo[8.3.0.02,6]tridec-11-ene-4,5'-oxolane]-2'-one
PubChem CID: 102575927
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| Topological Polar Surface Area | 85.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 752.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,2R,3S,3'R,4R,4'R,6R)-3-ethyl-4'-hydroxy-3'-methyl-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[5-oxa-10-azatricyclo[8.3.0.02,6]tridec-11-ene-4,5'-oxolane]-2'-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C22H31NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FIHXRNWFWOXVLU-AYMLZROUSA-N |
| Fcsp3 | 0.8181818181818182 |
| Logs | -3.533 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.305 |
| Compound Name | (1S,2R,3S,3'R,4R,4'R,6R)-3-ethyl-4'-hydroxy-3'-methyl-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[5-oxa-10-azatricyclo[8.3.0.02,6]tridec-11-ene-4,5'-oxolane]-2'-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 405.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 405.215 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 405.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8033442000000006 |
| Inchi | InChI=1S/C22H31NO6/c1-4-13-18-15-8-7-14(17-10-11(2)20(25)27-17)23(15)9-5-6-16(18)28-22(13)19(24)12(3)21(26)29-22/h7,11-13,15-19,24H,4-6,8-10H2,1-3H3/t11-,12+,13-,15-,16+,17-,18+,19+,22+/m0/s1 |
| Smiles | CC[C@H]1[C@H]2[C@@H](CCCN3[C@H]2CC=C3[C@@H]4C[C@@H](C(=O)O4)C)O[C@]15[C@@H]([C@H](C(=O)O5)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stemona Japonica (Plant) Rel Props:Source_db:cmaup_ingredients