11-[4-(dimethylamino)-3-fluoro-5-methylphenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;prop-1-yne

C30H38FNO2 — CID 145342789

About 11-[4-(dimethylamino)-3-fluoro-5-methylphenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;prop-1-yne

11-[4-(dimethylamino)-3-fluoro-5-methylphenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;prop-1-yne (PubChem CID 145342789) has the molecular formula C30H38FNO2 and a molecular weight of 463.64 g/mol. Its IUPAC name is 11-[4-(dimethylamino)-3-fluoro-5-methylphenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;prop-1-yne.

Molecular Properties

• Compound Name: 11-[4-(dimethylamino)-3-fluoro-5-methylphenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;prop-1-yne
• PubChem CID: 145342789
• Molecular Formula: C30H38FNO2
• Molecular Weight: 463.64 g/mol
• Exact Mass: 463.29
• IUPAC Name: 11-[4-(dimethylamino)-3-fluoro-5-methylphenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;prop-1-yne
• SMILES: C#CC.Cc1cc(C2CC3(C)C(O)CCC3C3CCC4=CC(=O)CCC4=C23)cc(F)c1N(C)C
• InChI: InChI=1S/C27H34FNO2.C3H4/c1-15-11-17(13-23(28)26(15)29(3)4)21-14-27(2)22(9-10-24(27)31)20-7-5-16-12-18(30)6-8-19(16)25(20)21;1-3-2/h11-13,20-22,24,31H,5-10,14H2,1-4H3;1H,2H3
• InChIKey: LLJNPEPAGIJNIQ-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.64
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-[4-(dimethylamino)-3-fluoro-5-methylphenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;prop-1-yne?

The IUPAC name of 11-[4-(dimethylamino)-3-fluoro-5-methylphenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;prop-1-yne (CID 145342789) is 11-[4-(dimethylamino)-3-fluoro-5-methylphenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;prop-1-yne.

What is the SMILES notation for 11-[4-(dimethylamino)-3-fluoro-5-methylphenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;prop-1-yne?

The canonical SMILES for 11-[4-(dimethylamino)-3-fluoro-5-methylphenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;prop-1-yne is C#CC.Cc1cc(C2CC3(C)C(O)CCC3C3CCC4=CC(=O)CCC4=C23)cc(F)c1N(C)C.

What is the InChIKey of 11-[4-(dimethylamino)-3-fluoro-5-methylphenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;prop-1-yne?

The InChIKey is LLJNPEPAGIJNIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FNO2.C3H4/c1-15-11-17(13-23(28)26(15)29(3)4)21-14-27(2)22(9-10-24(27)31)20-7-5-16-12-18(30)6-8-19(16)25(20)21;1-3-2/h11-13,20-22,24,31H,5-10,14H2,1-4H3;1H,2H3.

What are the key properties of 11-[4-(dimethylamino)-3-fluoro-5-methylphenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;prop-1-yne?

11-[4-(dimethylamino)-3-fluoro-5-methylphenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;prop-1-yne has a molecular weight of 463.64 g/mol, XLogP of 6.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[4-(dimethylamino)-3-fluoro-5-methylphenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;prop-1-yne is sourced from PubChem (CID 145342789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).