(3S,7S,10S,13R,16R,17R,18R)-17,18-dichloro-3,13-diethyl-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone
PubChem CID: 162969923
Connections displayed (default: 10).
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| Topological Polar Surface Area | 157.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 901.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (3S,7S,10S,13R,16R,17R,18R)-17,18-dichloro-3,13-diethyl-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone |
| Prediction Hob | 0.0 |
| Xlogp | 1.2 |
| Molecular Formula | C25H33Cl2N5O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YWGAKIGNXGAAQR-YHKBIIBQSA-N |
| Fcsp3 | 0.56 |
| Logs | -2.047 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.648 |
| Compound Name | (3S,7S,10S,13R,16R,17R,18R)-17,18-dichloro-3,13-diethyl-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 569.181 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 569.181 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 570.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.8173809052631595 |
| Inchi | InChI=1S/C25H33Cl2N5O6/c1-3-15-22(35)31-18(12-33)23(36)30-17(13-8-6-5-7-9-13)10-19(34)28-16(4-2)25(38)32-11-14(26)20(27)21(32)24(37)29-15/h5-9,14-18,20-21,33H,3-4,10-12H2,1-2H3,(H,28,34)(H,29,37)(H,30,36)(H,31,35)/t14-,15-,16+,17+,18+,20+,21+/m1/s1 |
| Smiles | CC[C@@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(=O)N[C@H](C(=O)N2C[C@H]([C@@H]([C@H]2C(=O)N1)Cl)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