(11S,17R)-17-fluoro-13-methyl-11-[4-(2-piperidin-1-ylethoxy)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

C31H40FNO2 — CID 11306103

About (11S,17R)-17-fluoro-13-methyl-11-[4-(2-piperidin-1-ylethoxy)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

(11S,17R)-17-fluoro-13-methyl-11-[4-(2-piperidin-1-ylethoxy)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 11306103) has the molecular formula C31H40FNO2 and a molecular weight of 477.66 g/mol. Its IUPAC name is (11S,17R)-17-fluoro-13-methyl-11-[4-(2-piperidin-1-ylethoxy)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (11S,17R)-17-fluoro-13-methyl-11-[4-(2-piperidin-1-ylethoxy)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
• PubChem CID: 11306103
• Molecular Formula: C31H40FNO2
• Molecular Weight: 477.66 g/mol
• Exact Mass: 477.30
• IUPAC Name: (11S,17R)-17-fluoro-13-methyl-11-[4-(2-piperidin-1-ylethoxy)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
• SMILES: CC12C[C@@H](c3ccc(OCCN4CCCCC4)cc3)C3=C4CCC(=O)C=C4CCC3C1CC[C@H]2F
• InChI: InChI=1S/C31H40FNO2/c1-31-20-27(21-5-9-24(10-6-21)35-18-17-33-15-3-2-4-16-33)30-25-12-8-23(34)19-22(25)7-11-26(30)28(31)13-14-29(31)32/h5-6,9-10,19,26-29H,2-4,7-8,11-18,20H2,1H3/t26?,27-,28?,29+,31?/m0/s1
• InChIKey: YPIFVVDBGIMMDV-AWLBGLRWSA-N
• XLogP: 6.79
• TPSA: 29.54 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.66
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (11S,17R)-17-fluoro-13-methyl-11-[4-(2-piperidin-1-ylethoxy)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?

The IUPAC name of (11S,17R)-17-fluoro-13-methyl-11-[4-(2-piperidin-1-ylethoxy)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 11306103) is (11S,17R)-17-fluoro-13-methyl-11-[4-(2-piperidin-1-ylethoxy)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.

What is the SMILES notation for (11S,17R)-17-fluoro-13-methyl-11-[4-(2-piperidin-1-ylethoxy)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?

The canonical SMILES for (11S,17R)-17-fluoro-13-methyl-11-[4-(2-piperidin-1-ylethoxy)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is CC12C[C@@H](c3ccc(OCCN4CCCCC4)cc3)C3=C4CCC(=O)C=C4CCC3C1CC[C@H]2F.

What is the InChIKey of (11S,17R)-17-fluoro-13-methyl-11-[4-(2-piperidin-1-ylethoxy)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?

The InChIKey is YPIFVVDBGIMMDV-AWLBGLRWSA-N. The full InChI is InChI=1S/C31H40FNO2/c1-31-20-27(21-5-9-24(10-6-21)35-18-17-33-15-3-2-4-16-33)30-25-12-8-23(34)19-22(25)7-11-26(30)28(31)13-14-29(31)32/h5-6,9-10,19,26-29H,2-4,7-8,11-18,20H2,1H3/t26?,27-,28?,29+,31?/m0/s1.

What are the key properties of (11S,17R)-17-fluoro-13-methyl-11-[4-(2-piperidin-1-ylethoxy)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?

(11S,17R)-17-fluoro-13-methyl-11-[4-(2-piperidin-1-ylethoxy)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 477.66 g/mol, XLogP of 6.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (11S,17R)-17-fluoro-13-methyl-11-[4-(2-piperidin-1-ylethoxy)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 11306103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).