9-fluoro-11,17-dihydroxy-N-[3-(4-methoxyphenoxy)propyl]-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide

C31H40FNO6 — CID 123142831

About 9-fluoro-11,17-dihydroxy-N-[3-(4-methoxyphenoxy)propyl]-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide

9-fluoro-11,17-dihydroxy-N-[3-(4-methoxyphenoxy)propyl]-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide (PubChem CID 123142831) has the molecular formula C31H40FNO6 and a molecular weight of 541.66 g/mol. Its IUPAC name is 9-fluoro-11,17-dihydroxy-N-[3-(4-methoxyphenoxy)propyl]-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide.

Molecular Properties

• Compound Name: 9-fluoro-11,17-dihydroxy-N-[3-(4-methoxyphenoxy)propyl]-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide
• PubChem CID: 123142831
• Molecular Formula: C31H40FNO6
• Molecular Weight: 541.66 g/mol
• Exact Mass: 541.28
• IUPAC Name: 9-fluoro-11,17-dihydroxy-N-[3-(4-methoxyphenoxy)propyl]-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide
• SMILES: COc1ccc(OCCCNC(=O)C2(O)C(C)CC3C4CCC5=CC(=O)C=CC5(C)C4(F)C(O)CC32C)cc1
• InChI: InChI=1S/C31H40FNO6/c1-19-16-25-24-11-6-20-17-21(34)12-13-28(20,2)30(24,32)26(35)18-29(25,3)31(19,37)27(36)33-14-5-15-39-23-9-7-22(38-4)8-10-23/h7-10,12-13,17,19,24-26,35,37H,5-6,11,14-16,18H2,1-4H3,(H,33,36)
• InChIKey: XZJOEHWPVIPEOG-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 105.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.66
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-fluoro-11,17-dihydroxy-N-[3-(4-methoxyphenoxy)propyl]-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide?

The IUPAC name of 9-fluoro-11,17-dihydroxy-N-[3-(4-methoxyphenoxy)propyl]-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide (CID 123142831) is 9-fluoro-11,17-dihydroxy-N-[3-(4-methoxyphenoxy)propyl]-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide.

What is the SMILES notation for 9-fluoro-11,17-dihydroxy-N-[3-(4-methoxyphenoxy)propyl]-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide?

The canonical SMILES for 9-fluoro-11,17-dihydroxy-N-[3-(4-methoxyphenoxy)propyl]-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide is COc1ccc(OCCCNC(=O)C2(O)C(C)CC3C4CCC5=CC(=O)C=CC5(C)C4(F)C(O)CC32C)cc1.

What is the InChIKey of 9-fluoro-11,17-dihydroxy-N-[3-(4-methoxyphenoxy)propyl]-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide?

The InChIKey is XZJOEHWPVIPEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40FNO6/c1-19-16-25-24-11-6-20-17-21(34)12-13-28(20,2)30(24,32)26(35)18-29(25,3)31(19,37)27(36)33-14-5-15-39-23-9-7-22(38-4)8-10-23/h7-10,12-13,17,19,24-26,35,37H,5-6,11,14-16,18H2,1-4H3,(H,33,36).

What are the key properties of 9-fluoro-11,17-dihydroxy-N-[3-(4-methoxyphenoxy)propyl]-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide?

9-fluoro-11,17-dihydroxy-N-[3-(4-methoxyphenoxy)propyl]-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide has a molecular weight of 541.66 g/mol, XLogP of 3.93, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-fluoro-11,17-dihydroxy-N-[3-(4-methoxyphenoxy)propyl]-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide is sourced from PubChem (CID 123142831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).