9-fluoro-17-[2-[(4-methoxyphenyl)methylamino]-1,3-thiazol-4-yl]-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthrene-11,17-diol

C31H39FN2O3S — CID 123490902

About 9-fluoro-17-[2-[(4-methoxyphenyl)methylamino]-1,3-thiazol-4-yl]-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthrene-11,17-diol

9-fluoro-17-[2-[(4-methoxyphenyl)methylamino]-1,3-thiazol-4-yl]-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthrene-11,17-diol (PubChem CID 123490902) has the molecular formula C31H39FN2O3S and a molecular weight of 538.73 g/mol. Its IUPAC name is 9-fluoro-17-[2-[(4-methoxyphenyl)methylamino]-1,3-thiazol-4-yl]-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthrene-11,17-diol.

Molecular Properties

• Compound Name: 9-fluoro-17-[2-[(4-methoxyphenyl)methylamino]-1,3-thiazol-4-yl]-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthrene-11,17-diol
• PubChem CID: 123490902
• Molecular Formula: C31H39FN2O3S
• Molecular Weight: 538.73 g/mol
• Exact Mass: 538.27
• IUPAC Name: 9-fluoro-17-[2-[(4-methoxyphenyl)methylamino]-1,3-thiazol-4-yl]-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthrene-11,17-diol
• SMILES: COc1ccc(CNc2nc(C3(O)C(C)CC4C5CCC6=CCC=CC6(C)C5(F)C(O)CC43C)cs2)cc1
• InChI: InChI=1S/C31H39FN2O3S/c1-19-15-24-23-13-10-21-7-5-6-14-28(21,2)30(23,32)26(35)16-29(24,3)31(19,36)25-18-38-27(34-25)33-17-20-8-11-22(37-4)12-9-20/h6-9,11-12,14,18-19,23-24,26,35-36H,5,10,13,15-17H2,1-4H3,(H,33,34)
• InChIKey: LYNKRGROMRNJSC-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 74.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.73
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-fluoro-17-[2-[(4-methoxyphenyl)methylamino]-1,3-thiazol-4-yl]-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthrene-11,17-diol?

The IUPAC name of 9-fluoro-17-[2-[(4-methoxyphenyl)methylamino]-1,3-thiazol-4-yl]-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthrene-11,17-diol (CID 123490902) is 9-fluoro-17-[2-[(4-methoxyphenyl)methylamino]-1,3-thiazol-4-yl]-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthrene-11,17-diol.

What is the SMILES notation for 9-fluoro-17-[2-[(4-methoxyphenyl)methylamino]-1,3-thiazol-4-yl]-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthrene-11,17-diol?

The canonical SMILES for 9-fluoro-17-[2-[(4-methoxyphenyl)methylamino]-1,3-thiazol-4-yl]-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthrene-11,17-diol is COc1ccc(CNc2nc(C3(O)C(C)CC4C5CCC6=CCC=CC6(C)C5(F)C(O)CC43C)cs2)cc1.

What is the InChIKey of 9-fluoro-17-[2-[(4-methoxyphenyl)methylamino]-1,3-thiazol-4-yl]-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthrene-11,17-diol?

The InChIKey is LYNKRGROMRNJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39FN2O3S/c1-19-15-24-23-13-10-21-7-5-6-14-28(21,2)30(23,32)26(35)16-29(24,3)31(19,36)25-18-38-27(34-25)33-17-20-8-11-22(37-4)12-9-20/h6-9,11-12,14,18-19,23-24,26,35-36H,5,10,13,15-17H2,1-4H3,(H,33,34).

What are the key properties of 9-fluoro-17-[2-[(4-methoxyphenyl)methylamino]-1,3-thiazol-4-yl]-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthrene-11,17-diol?

9-fluoro-17-[2-[(4-methoxyphenyl)methylamino]-1,3-thiazol-4-yl]-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthrene-11,17-diol has a molecular weight of 538.73 g/mol, XLogP of 6.39, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-fluoro-17-[2-[(4-methoxyphenyl)methylamino]-1,3-thiazol-4-yl]-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthrene-11,17-diol is sourced from PubChem (CID 123490902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).