Actinge
PubChem CID: 11762842
Connections displayed (default: 10).
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| Compound Synonyms | actinge |
|---|---|
| Topological Polar Surface Area | 157.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 830.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3S,7R,10S,13S,16S)-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 | 0.6 |
| Molecular Formula | C25H35N5O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QVPGTVRJQRWWFX-KNJMJIDISA-N |
| Fcsp3 | 0.56 |
| Logs | -2.291 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.926 |
| Compound Name | Actinge |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 501.259 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 501.259 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 501.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.018754133333334 |
| Inchi | InChI=1S/C25H35N5O6/c1-3-16-22(33)29-19(14-31)23(34)28-18(15-9-6-5-7-10-15)13-21(32)26-17(4-2)25(36)30-12-8-11-20(30)24(35)27-16/h5-7,9-10,16-20,31H,3-4,8,11-14H2,1-2H3,(H,26,32)(H,27,35)(H,28,34)(H,29,33)/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)N2CCC[C@H]2C(=O)N1)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