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

C35H34FNO8 — CID 90987597

About cyanomethyl (8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11-hydroxy-17-(3-hydroxy-4-phenoxybenzoyl)oxy-10,13-dimethyl-3-oxo-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-17-(3-hydroxy-4-phenoxybenzoyl)oxy-10,13-dimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate (PubChem CID 90987597) has the molecular formula C35H34FNO8 and a molecular weight of 615.65 g/mol. Its IUPAC name is cyanomethyl (8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11-hydroxy-17-(3-hydroxy-4-phenoxybenzoyl)oxy-10,13-dimethyl-3-oxo-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-17-(3-hydroxy-4-phenoxybenzoyl)oxy-10,13-dimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate
• PubChem CID: 90987597
• Molecular Formula: C35H34FNO8
• Molecular Weight: 615.65 g/mol
• Exact Mass: 615.23
• IUPAC Name: cyanomethyl (8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11-hydroxy-17-(3-hydroxy-4-phenoxybenzoyl)oxy-10,13-dimethyl-3-oxo-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)c(O)c4)(C(=O)OCC#N)[C@@]3(C)C[C@H](O)[C@@]12F
• InChI: InChI=1S/C35H34FNO8/c1-32-14-12-23(38)19-22(32)9-10-26-25-13-15-34(31(42)43-17-16-37,33(25,2)20-29(40)35(26,32)36)45-30(41)21-8-11-28(27(39)18-21)44-24-6-4-3-5-7-24/h3-9,11-12,14,18,25-26,29,39-40H,10,13,15,17,19-20H2,1-2H3/t25-,26-,29-,32-,33-,34-,35-/m0/s1
• InChIKey: HVKQVBYLXOXWMP-YOHUNAEXSA-N
• XLogP: 5.52
• TPSA: 143.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.65
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-17-(3-hydroxy-4-phenoxybenzoyl)oxy-10,13-dimethyl-3-oxo-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-17-(3-hydroxy-4-phenoxybenzoyl)oxy-10,13-dimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate (CID 90987597) is cyanomethyl (8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11-hydroxy-17-(3-hydroxy-4-phenoxybenzoyl)oxy-10,13-dimethyl-3-oxo-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-17-(3-hydroxy-4-phenoxybenzoyl)oxy-10,13-dimethyl-3-oxo-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-17-(3-hydroxy-4-phenoxybenzoyl)oxy-10,13-dimethyl-3-oxo-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)c(O)c4)(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-17-(3-hydroxy-4-phenoxybenzoyl)oxy-10,13-dimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate?

The InChIKey is HVKQVBYLXOXWMP-YOHUNAEXSA-N. The full InChI is InChI=1S/C35H34FNO8/c1-32-14-12-23(38)19-22(32)9-10-26-25-13-15-34(31(42)43-17-16-37,33(25,2)20-29(40)35(26,32)36)45-30(41)21-8-11-28(27(39)18-21)44-24-6-4-3-5-7-24/h3-9,11-12,14,18,25-26,29,39-40H,10,13,15,17,19-20H2,1-2H3/t25-,26-,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-17-(3-hydroxy-4-phenoxybenzoyl)oxy-10,13-dimethyl-3-oxo-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-17-(3-hydroxy-4-phenoxybenzoyl)oxy-10,13-dimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate has a molecular weight of 615.65 g/mol, XLogP of 5.52, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for cyanomethyl (8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11-hydroxy-17-(3-hydroxy-4-phenoxybenzoyl)oxy-10,13-dimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate is sourced from PubChem (CID 90987597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).