CP-472555
Basic information
- CAS
305821-96-9- Standard SMILES
CC#C[C@@]1(O)CC[C@@]2(Cc3ccccc3)c3ccc(C(=O)NCc4cccnc4)cc3CC[C@@H]2C1- InChIKey
SEOPOTXFVGEDGX-UPHHSBJESA-N- Molecular formula
- C31H32N2O2
- Average molar mass
- 464.6 g/mol
- Monoisotopic mass
- 464.24637827
Names & identifiers
- Preferred name
- CP-472555
- IUPAC
- (4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-prop-1-ynyl-N-(pyridin-3-ylmethyl)-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide
- English name
- CP-472555
- Molecular formula
- C31H32N2O2
- Molecular weight
- 464.6
Names & synonyms
CP-472555305821-96-96T0KV7024R2-Phenanthrenecarboxamide, 4b,5,6,7,8,8a,9,10-octahydro-7-hydroxy-4b-(phenylmethyl)-7-(1-propynyl)-N-(3-pyridinylmethyl)-, (4bS,7R,8aR)-2-Phenanthrenecarboxamide, 4b,5,6,7,8,8a,9,10-octahydro-7-hydroxy-4b-(phenylmethyl)-7-(1-propyn-1-yl)-N-(3-pyridinylmethyl)-, (4bS,7R,8aR)-RefChem:200254CP472555CP 472555UNII-6T0KV7024RGlucocorticoids receptor agonist 3(4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-prop-1-ynyl-N-(pyridin-3-ylmethyl)-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamideorb1697690
Show more names
SCHEMBL3283862AKOS040751284HY-120273CS-0077468T31060Q27265472
Database identifiers
- CAS
305821-96-9- PubChem CID
- 68580652
- UNII
- 6T0KV7024R
Properties
Computed structural properties
- XLogP
- 5.1
- Topological polar surface area
- 62.2 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 807
Physicochemical properties
- Boiling point
- 657.9 · 657.9±55.0 °C(Predicted)
- Density
- 1.22 · 1.22±0.1 g/cm3(Predicted)
- pka
- 12.98 · 12.98±0.40(Predicted)
- FDA UNII
- 6 T0KV7024R · 6T0KV7024R
Chemistry & industry
Applications
UsesGlucocorticoids receptor agonist 3 is a potent agonist of glucocorticoids receptor. Glucocorticoids receptor agonist 3 is useful to research diseases, such as obesity, diabetes, and inflammation (extracted from patent WO2000066522A1, compound 345)[1].
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Compound notes
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