(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-(morpholine-4-carbonyl)phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

C31H34F5NO4 — CID 53345598

About (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-(morpholine-4-carbonyl)phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-(morpholine-4-carbonyl)phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 53345598) has the molecular formula C31H34F5NO4 and a molecular weight of 579.61 g/mol. Its IUPAC name is (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-(morpholine-4-carbonyl)phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-(morpholine-4-carbonyl)phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 53345598
• Molecular Formula: C31H34F5NO4
• Molecular Weight: 579.61 g/mol
• Exact Mass: 579.24
• IUPAC Name: (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-(morpholine-4-carbonyl)phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
• SMILES: C[C@]12C[C@H](c3ccc(C(=O)N4CCOCC4)cc3)C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C31H34F5NO4/c1-28-17-24(18-2-4-19(5-3-18)27(39)37-12-14-41-15-13-37)26-22-9-7-21(38)16-20(22)6-8-23(26)25(28)10-11-29(28,40)30(32,33)31(34,35)36/h2-5,16,23-25,40H,6-15,17H2,1H3/t23-,24+,25-,28-,29-/m0/s1
• InChIKey: LUWKQKUBLHRKAA-DQFOBABISA-N
• XLogP: 5.99
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.61
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-(morpholine-4-carbonyl)phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

The IUPAC name of (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-(morpholine-4-carbonyl)phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 53345598) is (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-(morpholine-4-carbonyl)phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

What is the SMILES notation for (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-(morpholine-4-carbonyl)phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

The canonical SMILES for (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-(morpholine-4-carbonyl)phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is C[C@]12C[C@H](c3ccc(C(=O)N4CCOCC4)cc3)C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)C(F)(F)C(F)(F)F.

What is the InChIKey of (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-(morpholine-4-carbonyl)phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

The InChIKey is LUWKQKUBLHRKAA-DQFOBABISA-N. The full InChI is InChI=1S/C31H34F5NO4/c1-28-17-24(18-2-4-19(5-3-18)27(39)37-12-14-41-15-13-37)26-22-9-7-21(38)16-20(22)6-8-23(26)25(28)10-11-29(28,40)30(32,33)31(34,35)36/h2-5,16,23-25,40H,6-15,17H2,1H3/t23-,24+,25-,28-,29-/m0/s1.

What are the key properties of (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-(morpholine-4-carbonyl)phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-(morpholine-4-carbonyl)phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 579.61 g/mol, XLogP of 5.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-(morpholine-4-carbonyl)phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 53345598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).