9-fluoro-11,17-dihydroxy-N-[3-(2-hydroxyphenyl)propyl]-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide

C30H38FNO5 — CID 123271942

About 9-fluoro-11,17-dihydroxy-N-[3-(2-hydroxyphenyl)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-(2-hydroxyphenyl)propyl]-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide (PubChem CID 123271942) has the molecular formula C30H38FNO5 and a molecular weight of 511.63 g/mol. Its IUPAC name is 9-fluoro-11,17-dihydroxy-N-[3-(2-hydroxyphenyl)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-(2-hydroxyphenyl)propyl]-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide
• PubChem CID: 123271942
• Molecular Formula: C30H38FNO5
• Molecular Weight: 511.63 g/mol
• Exact Mass: 511.27
• IUPAC Name: 9-fluoro-11,17-dihydroxy-N-[3-(2-hydroxyphenyl)propyl]-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide
• SMILES: CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)NCCCc1ccccc1O
• InChI: InChI=1S/C30H38FNO5/c1-18-15-23-22-11-10-20-16-21(33)12-13-27(20,2)29(22,31)25(35)17-28(23,3)30(18,37)26(36)32-14-6-8-19-7-4-5-9-24(19)34/h4-5,7,9,12-13,16,18,22-23,25,34-35,37H,6,8,10-11,14-15,17H2,1-3H3,(H,32,36)
• InChIKey: AZFFTUDZKRZAJP-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 106.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.63
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

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-(2-hydroxyphenyl)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-(2-hydroxyphenyl)propyl]-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide (CID 123271942) is 9-fluoro-11,17-dihydroxy-N-[3-(2-hydroxyphenyl)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-(2-hydroxyphenyl)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-(2-hydroxyphenyl)propyl]-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide is CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)NCCCc1ccccc1O.

What is the InChIKey of 9-fluoro-11,17-dihydroxy-N-[3-(2-hydroxyphenyl)propyl]-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide?

The InChIKey is AZFFTUDZKRZAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38FNO5/c1-18-15-23-22-11-10-20-16-21(33)12-13-27(20,2)29(22,31)25(35)17-28(23,3)30(18,37)26(36)32-14-6-8-19-7-4-5-9-24(19)34/h4-5,7,9,12-13,16,18,22-23,25,34-35,37H,6,8,10-11,14-15,17H2,1-3H3,(H,32,36).

What are the key properties of 9-fluoro-11,17-dihydroxy-N-[3-(2-hydroxyphenyl)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-(2-hydroxyphenyl)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 511.63 g/mol, XLogP of 3.79, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-fluoro-11,17-dihydroxy-N-[3-(2-hydroxyphenyl)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 123271942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).