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

C31H38F5NO2 — CID 89314576

About (8S,11R,13S,14S,17R)-11-[4-(diethylaminomethyl)phenyl]-17-hydroxy-13-methyl-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,17R)-11-[4-(diethylaminomethyl)phenyl]-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 89314576) has the molecular formula C31H38F5NO2 and a molecular weight of 551.64 g/mol. Its IUPAC name is (8S,11R,13S,14S,17R)-11-[4-(diethylaminomethyl)phenyl]-17-hydroxy-13-methyl-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,17R)-11-[4-(diethylaminomethyl)phenyl]-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 89314576
• Molecular Formula: C31H38F5NO2
• Molecular Weight: 551.64 g/mol
• Exact Mass: 551.28
• IUPAC Name: (8S,11R,13S,14S,17R)-11-[4-(diethylaminomethyl)phenyl]-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
• SMILES: CCN(CC)Cc1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@]3(O)C(F)(F)C(F)(F)F)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1
• InChI: InChI=1S/C31H38F5NO2/c1-4-37(5-2)18-19-6-8-20(9-7-19)25-17-28(3)26(14-15-29(28,39)30(32,33)31(34,35)36)24-12-10-21-16-22(38)11-13-23(21)27(24)25/h6-9,16,24-26,39H,4-5,10-15,17-18H2,1-3H3/t24-,25+,26-,28-,29+/m0/s1
• InChIKey: UHOUYIQVFQILKH-QYQUYBGJSA-N
• XLogP: 7.36
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.64
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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,17R)-11-[4-(diethylaminomethyl)phenyl]-17-hydroxy-13-methyl-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,17R)-11-[4-(diethylaminomethyl)phenyl]-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 89314576) is (8S,11R,13S,14S,17R)-11-[4-(diethylaminomethyl)phenyl]-17-hydroxy-13-methyl-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,17R)-11-[4-(diethylaminomethyl)phenyl]-17-hydroxy-13-methyl-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,17R)-11-[4-(diethylaminomethyl)phenyl]-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is CCN(CC)Cc1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@]3(O)C(F)(F)C(F)(F)F)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1.

What is the InChIKey of (8S,11R,13S,14S,17R)-11-[4-(diethylaminomethyl)phenyl]-17-hydroxy-13-methyl-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 UHOUYIQVFQILKH-QYQUYBGJSA-N. The full InChI is InChI=1S/C31H38F5NO2/c1-4-37(5-2)18-19-6-8-20(9-7-19)25-17-28(3)26(14-15-29(28,39)30(32,33)31(34,35)36)24-12-10-21-16-22(38)11-13-23(21)27(24)25/h6-9,16,24-26,39H,4-5,10-15,17-18H2,1-3H3/t24-,25+,26-,28-,29+/m0/s1.

What are the key properties of (8S,11R,13S,14S,17R)-11-[4-(diethylaminomethyl)phenyl]-17-hydroxy-13-methyl-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,17R)-11-[4-(diethylaminomethyl)phenyl]-17-hydroxy-13-methyl-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 551.64 g/mol, XLogP of 7.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11R,13S,14S,17R)-11-[4-(diethylaminomethyl)phenyl]-17-hydroxy-13-methyl-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 89314576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).