cyanomethyl (8S,10S,11S,13S,14S,17S)-17-[4-(4-acetyloxyphenoxy)benzoyl]oxy-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate

C37H36FNO9 — CID 68773851

About cyanomethyl (8S,10S,11S,13S,14S,17S)-17-[4-(4-acetyloxyphenoxy)benzoyl]oxy-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate

cyanomethyl (8S,10S,11S,13S,14S,17S)-17-[4-(4-acetyloxyphenoxy)benzoyl]oxy-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate (PubChem CID 68773851) has the molecular formula C37H36FNO9 and a molecular weight of 657.69 g/mol. Its IUPAC name is cyanomethyl (8S,10S,11S,13S,14S,17S)-17-[4-(4-acetyloxyphenoxy)benzoyl]oxy-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate.

Molecular Properties

• Compound Name: cyanomethyl (8S,10S,11S,13S,14S,17S)-17-[4-(4-acetyloxyphenoxy)benzoyl]oxy-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate
• PubChem CID: 68773851
• Molecular Formula: C37H36FNO9
• Molecular Weight: 657.69 g/mol
• Exact Mass: 657.24
• IUPAC Name: cyanomethyl (8S,10S,11S,13S,14S,17S)-17-[4-(4-acetyloxyphenoxy)benzoyl]oxy-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate
• SMILES: CC(=O)Oc1ccc(Oc2ccc(C(=O)O[C@@]3(C(=O)OCC#N)CC[C@H]4[C@@H]5CCC6=CC(=O)C=C[C@]6(C)C5(F)[C@@H](O)C[C@@]43C)cc2)cc1
• InChI: InChI=1S/C37H36FNO9/c1-22(40)46-26-9-11-28(12-10-26)47-27-7-4-23(5-8-27)32(43)48-36(33(44)45-19-18-39)17-15-29-30-13-6-24-20-25(41)14-16-34(24,2)37(30,38)31(42)21-35(29,36)3/h4-5,7-12,14,16,20,29-31,42H,6,13,15,17,19,21H2,1-3H3/t29-,30-,31-,34-,35-,36+,37?/m0/s1
• InChIKey: NERYOOQNNMKFAF-PFBICVMXSA-N
• XLogP: 5.74
• TPSA: 149.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.69
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyanomethyl (8S,10S,11S,13S,14S,17S)-17-[4-(4-acetyloxyphenoxy)benzoyl]oxy-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate?

The IUPAC name of cyanomethyl (8S,10S,11S,13S,14S,17S)-17-[4-(4-acetyloxyphenoxy)benzoyl]oxy-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate (CID 68773851) is cyanomethyl (8S,10S,11S,13S,14S,17S)-17-[4-(4-acetyloxyphenoxy)benzoyl]oxy-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate.

What is the SMILES notation for cyanomethyl (8S,10S,11S,13S,14S,17S)-17-[4-(4-acetyloxyphenoxy)benzoyl]oxy-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate?

The canonical SMILES for cyanomethyl (8S,10S,11S,13S,14S,17S)-17-[4-(4-acetyloxyphenoxy)benzoyl]oxy-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate is CC(=O)Oc1ccc(Oc2ccc(C(=O)O[C@@]3(C(=O)OCC#N)CC[C@H]4[C@@H]5CCC6=CC(=O)C=C[C@]6(C)C5(F)[C@@H](O)C[C@@]43C)cc2)cc1.

What is the InChIKey of cyanomethyl (8S,10S,11S,13S,14S,17S)-17-[4-(4-acetyloxyphenoxy)benzoyl]oxy-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate?

The InChIKey is NERYOOQNNMKFAF-PFBICVMXSA-N. The full InChI is InChI=1S/C37H36FNO9/c1-22(40)46-26-9-11-28(12-10-26)47-27-7-4-23(5-8-27)32(43)48-36(33(44)45-19-18-39)17-15-29-30-13-6-24-20-25(41)14-16-34(24,2)37(30,38)31(42)21-35(29,36)3/h4-5,7-12,14,16,20,29-31,42H,6,13,15,17,19,21H2,1-3H3/t29-,30-,31-,34-,35-,36+,37?/m0/s1.

What are the key properties of cyanomethyl (8S,10S,11S,13S,14S,17S)-17-[4-(4-acetyloxyphenoxy)benzoyl]oxy-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate?

cyanomethyl (8S,10S,11S,13S,14S,17S)-17-[4-(4-acetyloxyphenoxy)benzoyl]oxy-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate has a molecular weight of 657.69 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for cyanomethyl (8S,10S,11S,13S,14S,17S)-17-[4-(4-acetyloxyphenoxy)benzoyl]oxy-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate is sourced from PubChem (CID 68773851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).