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

C35H34FNO7 — CID 90734587

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

cyanomethyl (8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-17-(4-phenoxybenzoyl)oxy-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate (PubChem CID 90734587) has the molecular formula C35H34FNO7 and a molecular weight of 599.66 g/mol. Its IUPAC name is cyanomethyl (8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-17-(4-phenoxybenzoyl)oxy-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate.

Molecular Properties

• Compound Name: cyanomethyl (8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-17-(4-phenoxybenzoyl)oxy-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate
• PubChem CID: 90734587
• Molecular Formula: C35H34FNO7
• Molecular Weight: 599.66 g/mol
• Exact Mass: 599.23
• IUPAC Name: cyanomethyl (8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-17-(4-phenoxybenzoyl)oxy-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate
• SMILES: C[C@]12C=CC(=O)CC1=CC[C@H]1[C@@H]3CC[C@](OC(=O)c4ccc(Oc5ccccc5)cc4)(C(=O)OCC#N)[C@@]3(C)C[C@H](O)[C@@]12F
• InChI: InChI=1S/C35H34FNO7/c1-32-16-14-24(38)20-23(32)10-13-28-27-15-17-34(31(41)42-19-18-37,33(27,2)21-29(39)35(28,32)36)44-30(40)22-8-11-26(12-9-22)43-25-6-4-3-5-7-25/h3-12,14,16,27-29,39H,13,15,17,19-21H2,1-2H3/t27-,28-,29-,32-,33-,34-,35-/m0/s1
• InChIKey: IUPIBMSWKBJCMI-XYKDDSJISA-N
• XLogP: 5.81
• TPSA: 122.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.66
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of cyanomethyl (8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-17-(4-phenoxybenzoyl)oxy-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate (CID 90734587) is cyanomethyl (8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-17-(4-phenoxybenzoyl)oxy-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate.

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

The canonical SMILES for cyanomethyl (8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-17-(4-phenoxybenzoyl)oxy-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate is C[C@]12C=CC(=O)CC1=CC[C@H]1[C@@H]3CC[C@](OC(=O)c4ccc(Oc5ccccc5)cc4)(C(=O)OCC#N)[C@@]3(C)C[C@H](O)[C@@]12F.

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

The InChIKey is IUPIBMSWKBJCMI-XYKDDSJISA-N. The full InChI is InChI=1S/C35H34FNO7/c1-32-16-14-24(38)20-23(32)10-13-28-27-15-17-34(31(41)42-19-18-37,33(27,2)21-29(39)35(28,32)36)44-30(40)22-8-11-26(12-9-22)43-25-6-4-3-5-7-25/h3-12,14,16,27-29,39H,13,15,17,19-21H2,1-2H3/t27-,28-,29-,32-,33-,34-,35-/m0/s1.

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

cyanomethyl (8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-17-(4-phenoxybenzoyl)oxy-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate has a molecular weight of 599.66 g/mol, XLogP of 5.81, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cyanomethyl (8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-17-(4-phenoxybenzoyl)oxy-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate is sourced from PubChem (CID 90734587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).