(3S,7R,10S,13S,16S)-18-chloro-3,13-diethyl-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadec-18-ene-2,5,9,12,15-pentone
PubChem CID: 102599564
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 157.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 921.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3S,7R,10S,13S,16S)-18-chloro-3,13-diethyl-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadec-18-ene-2,5,9,12,15-pentone |
| Prediction Hob | 0.0 |
| Xlogp | 0.9 |
| Molecular Formula | C25H32ClN5O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PYFOIDBQDLXPDT-KNJMJIDISA-N |
| Fcsp3 | 0.48 |
| Logs | -2.097 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.245 |
| Compound Name | (3S,7R,10S,13S,16S)-18-chloro-3,13-diethyl-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadec-18-ene-2,5,9,12,15-pentone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 533.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 533.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 534.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.424380600000001 |
| Inchi | InChI=1S/C25H32ClN5O6/c1-3-16-22(34)30-19(13-32)23(35)29-18(14-8-6-5-7-9-14)11-21(33)27-17(4-2)25(37)31-12-15(26)10-20(31)24(36)28-16/h5-9,12,16-20,32H,3-4,10-11,13H2,1-2H3,(H,27,33)(H,28,36)(H,29,35)(H,30,34)/t16-,17-,18+,19-,20-/m0/s1 |
| Smiles | CC[C@H]1C(=O)N[C@H](C(=O)N[C@H](CC(=O)N[C@H](C(=O)N2C=C(C[C@H]2C(=O)N1)Cl)CC)C3=CC=CC=C3)CO |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aster Tataricus (Plant) Rel Props:Source_db:cmaup_ingredients