N-[1-[(5R,6S)-5,6-dihydroxy-1,3,3,4a-tetramethyl-4,7-dioxo-2,5-dihydrocyclopenta[c]pyridin-6-yl]-2-methylpropan-2-yl]acetamide
PubChem CID: 145954815
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| Compound Synonyms | CHEMBL4168304 |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 694.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | N-[1-[(5R,6S)-5,6-dihydroxy-1,3,3,4a-tetramethyl-4,7-dioxo-2,5-dihydrocyclopenta[c]pyridin-6-yl]-2-methylpropan-2-yl]acetamide |
| Prediction Hob | 1.0 |
| Xlogp | 0.3 |
| Molecular Formula | C18H28N2O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DJHKGUNMLJKYQF-FHKHCFAMSA-N |
| Fcsp3 | 0.7222222222222222 |
| Logs | -3.14 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.606 |
| Compound Name | N-[1-[(5R,6S)-5,6-dihydroxy-1,3,3,4a-tetramethyl-4,7-dioxo-2,5-dihydrocyclopenta[c]pyridin-6-yl]-2-methylpropan-2-yl]acetamide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 352.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 352.2 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 352.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9089722 |
| Inchi | InChI=1S/C18H28N2O5/c1-9-11-12(22)18(25,8-15(3,4)20-10(2)21)14(24)17(11,7)13(23)16(5,6)19-9/h14,19,24-25H,8H2,1-7H3,(H,20,21)/t14-,17?,18-/m1/s1 |
| Smiles | CC1=C2C(=O)[C@@]([C@@H](C2(C(=O)C(N1)(C)C)C)O)(CC(C)(C)NC(=O)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anacyclus Pyrethrum (Plant) Rel Props:Source_db:cmaup_ingredients