(8S,13S,14S)-13-ethyl-17-hydroxy-7-methyl-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

C22H25F5O2 — CID 162541360

About (8S,13S,14S)-13-ethyl-17-hydroxy-7-methyl-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

(8S,13S,14S)-13-ethyl-17-hydroxy-7-methyl-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one (PubChem CID 162541360) has the molecular formula C22H25F5O2 and a molecular weight of 416.43 g/mol. Its IUPAC name is (8S,13S,14S)-13-ethyl-17-hydroxy-7-methyl-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (8S,13S,14S)-13-ethyl-17-hydroxy-7-methyl-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 162541360
• Molecular Formula: C22H25F5O2
• Molecular Weight: 416.43 g/mol
• Exact Mass: 416.18
• IUPAC Name: (8S,13S,14S)-13-ethyl-17-hydroxy-7-methyl-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
• SMILES: CC[C@]12C=CC3=C4CCC(=O)C=C4CC(C)[C@H]3[C@@H]1CCC2(O)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C22H25F5O2/c1-3-19-8-6-16-15-5-4-14(28)11-13(15)10-12(2)18(16)17(19)7-9-20(19,29)21(23,24)22(25,26)27/h6,8,11-12,17-18,29H,3-5,7,9-10H2,1-2H3/t12?,17-,18+,19-,20?/m0/s1
• InChIKey: XTWAUXJJCCOCTR-CZQAQVTCSA-N
• XLogP: 5.53
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.43
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8S,13S,14S)-13-ethyl-17-hydroxy-7-methyl-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?

The IUPAC name of (8S,13S,14S)-13-ethyl-17-hydroxy-7-methyl-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one (CID 162541360) is (8S,13S,14S)-13-ethyl-17-hydroxy-7-methyl-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one.

What is the SMILES notation for (8S,13S,14S)-13-ethyl-17-hydroxy-7-methyl-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?

The canonical SMILES for (8S,13S,14S)-13-ethyl-17-hydroxy-7-methyl-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one is CC[C@]12C=CC3=C4CCC(=O)C=C4CC(C)[C@H]3[C@@H]1CCC2(O)C(F)(F)C(F)(F)F.

What is the InChIKey of (8S,13S,14S)-13-ethyl-17-hydroxy-7-methyl-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?

The InChIKey is XTWAUXJJCCOCTR-CZQAQVTCSA-N. The full InChI is InChI=1S/C22H25F5O2/c1-3-19-8-6-16-15-5-4-14(28)11-13(15)10-12(2)18(16)17(19)7-9-20(19,29)21(23,24)22(25,26)27/h6,8,11-12,17-18,29H,3-5,7,9-10H2,1-2H3/t12?,17-,18+,19-,20?/m0/s1.

What are the key properties of (8S,13S,14S)-13-ethyl-17-hydroxy-7-methyl-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?

(8S,13S,14S)-13-ethyl-17-hydroxy-7-methyl-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 416.43 g/mol, XLogP of 5.53, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,13S,14S)-13-ethyl-17-hydroxy-7-methyl-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 162541360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).