(1S,2S,3S,6S,7R,8S,14S,19S)-7-ethyl-3-methyl-19-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-5,17-dioxa-13,15-diazapentacyclo[11.4.2.01,14.02,6.08,14]nonadecane-4,16-dione
PubChem CID: 102415589
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 94.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 848.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,2S,3S,6S,7R,8S,14S,19S)-7-ethyl-3-methyl-19-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-5,17-dioxa-13,15-diazapentacyclo[11.4.2.01,14.02,6.08,14]nonadecane-4,16-dione |
| Prediction Hob | 0.0 |
| Xlogp | 2.9 |
| Molecular Formula | C23H32N2O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZRPFHBLJEQEGMA-XLEMYZQQSA-N |
| Fcsp3 | 0.8695652173913043 |
| Logs | -4.451 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.298 |
| Compound Name | (1S,2S,3S,6S,7R,8S,14S,19S)-7-ethyl-3-methyl-19-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-5,17-dioxa-13,15-diazapentacyclo[11.4.2.01,14.02,6.08,14]nonadecane-4,16-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 432.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 432.226 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 432.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.317405400000002 |
| Inchi | InChI=1S/C23H32N2O6/c1-4-13-14-7-5-6-8-25-15(16-9-11(2)19(26)29-16)10-22(23(14,25)24-21(28)31-22)17-12(3)20(27)30-18(13)17/h11-18H,4-10H2,1-3H3,(H,24,28)/t11-,12-,13+,14-,15-,16-,17-,18-,22-,23-/m0/s1 |
| Smiles | CC[C@@H]1[C@@H]2CCCCN3[C@]24[C@](C[C@H]3[C@@H]5C[C@@H](C(=O)O5)C)([C@@H]6[C@H]1OC(=O)[C@H]6C)OC(=O)N4 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stemona Sessilifolia (Plant) Rel Props:Source_db:cmaup_ingredients