16-[(4-chloro-N-hydroxyanilino)methyl]-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one

C28H33ClFNO5 — CID 123539108

About 16-[(4-chloro-N-hydroxyanilino)methyl]-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one

16-[(4-chloro-N-hydroxyanilino)methyl]-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one (PubChem CID 123539108) has the molecular formula C28H33ClFNO5 and a molecular weight of 518.03 g/mol. Its IUPAC name is 16-[(4-chloro-N-hydroxyanilino)methyl]-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: 16-[(4-chloro-N-hydroxyanilino)methyl]-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one
• PubChem CID: 123539108
• Molecular Formula: C28H33ClFNO5
• Molecular Weight: 518.03 g/mol
• Exact Mass: 517.20
• IUPAC Name: 16-[(4-chloro-N-hydroxyanilino)methyl]-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one
• SMILES: CC12CC(O)C3(F)C(CCC4=CC(=O)C=CC43C)C1CC(CN(O)c1ccc(Cl)cc1)C2C(=O)CO
• InChI: InChI=1S/C28H33ClFNO5/c1-26-13-24(35)28(30)21(8-3-17-12-20(33)9-10-27(17,28)2)22(26)11-16(25(26)23(34)15-32)14-31(36)19-6-4-18(29)5-7-19/h4-7,9-10,12,16,21-22,24-25,32,35-36H,3,8,11,13-15H2,1-2H3
• InChIKey: KYQRUTKLRDPFGM-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 98.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.03
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 16-[(4-chloro-N-hydroxyanilino)methyl]-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one?

The IUPAC name of 16-[(4-chloro-N-hydroxyanilino)methyl]-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one (CID 123539108) is 16-[(4-chloro-N-hydroxyanilino)methyl]-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one.

What is the SMILES notation for 16-[(4-chloro-N-hydroxyanilino)methyl]-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one?

The canonical SMILES for 16-[(4-chloro-N-hydroxyanilino)methyl]-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one is CC12CC(O)C3(F)C(CCC4=CC(=O)C=CC43C)C1CC(CN(O)c1ccc(Cl)cc1)C2C(=O)CO.

What is the InChIKey of 16-[(4-chloro-N-hydroxyanilino)methyl]-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one?

The InChIKey is KYQRUTKLRDPFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClFNO5/c1-26-13-24(35)28(30)21(8-3-17-12-20(33)9-10-27(17,28)2)22(26)11-16(25(26)23(34)15-32)14-31(36)19-6-4-18(29)5-7-19/h4-7,9-10,12,16,21-22,24-25,32,35-36H,3,8,11,13-15H2,1-2H3.

What are the key properties of 16-[(4-chloro-N-hydroxyanilino)methyl]-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one?

16-[(4-chloro-N-hydroxyanilino)methyl]-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one has a molecular weight of 518.03 g/mol, XLogP of 4.31, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[(4-chloro-N-hydroxyanilino)methyl]-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 123539108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).