[(8S,9R,10S,11S,13S,14S,17R)-17-(cyanomethylsulfanylcarbonyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 6-[(6-oxo-1H-pyridin-3-yl)oxy]pyridine-3-carboxylate

C33H32FN3O7S — CID 87570416

About [(8S,9R,10S,11S,13S,14S,17R)-17-(cyanomethylsulfanylcarbonyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 6-[(6-oxo-1H-pyridin-3-yl)oxy]pyridine-3-carboxylate

[(8S,9R,10S,11S,13S,14S,17R)-17-(cyanomethylsulfanylcarbonyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 6-[(6-oxo-1H-pyridin-3-yl)oxy]pyridine-3-carboxylate (PubChem CID 87570416) has the molecular formula C33H32FN3O7S and a molecular weight of 633.70 g/mol. Its IUPAC name is [(8S,9R,10S,11S,13S,14S,17R)-17-(cyanomethylsulfanylcarbonyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 6-[(6-oxo-1H-pyridin-3-yl)oxy]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: [(8S,9R,10S,11S,13S,14S,17R)-17-(cyanomethylsulfanylcarbonyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 6-[(6-oxo-1H-pyridin-3-yl)oxy]pyridine-3-carboxylate
• PubChem CID: 87570416
• Molecular Formula: C33H32FN3O7S
• Molecular Weight: 633.70 g/mol
• Exact Mass: 633.19
• IUPAC Name: [(8S,9R,10S,11S,13S,14S,17R)-17-(cyanomethylsulfanylcarbonyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 6-[(6-oxo-1H-pyridin-3-yl)oxy]pyridine-3-carboxylate
• SMILES: C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3CC[C@](OC(=O)c4ccc(Oc5ccc(=O)[nH]c5)nc4)(C(=O)SCC#N)[C@@]3(C)C[C@H](O)[C@@]12F
• InChI: InChI=1S/C33H32FN3O7S/c1-30-11-9-21(38)15-20(30)4-6-24-23-10-12-32(29(42)45-14-13-35,31(23,2)16-25(39)33(24,30)34)44-28(41)19-3-8-27(37-17-19)43-22-5-7-26(40)36-18-22/h3,5,7-9,11,15,17-18,23-25,39H,4,6,10,12,14,16H2,1-2H3,(H,36,40)/t23-,24-,25-,30-,31-,32-,33-/m0/s1
• InChIKey: GLQKFNBKZCTPRE-UAPQJMQMSA-N
• XLogP: 4.61
• TPSA: 159.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.70
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(8S,9R,10S,11S,13S,14S,17R)-17-(cyanomethylsulfanylcarbonyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 6-[(6-oxo-1H-pyridin-3-yl)oxy]pyridine-3-carboxylate?

The IUPAC name of [(8S,9R,10S,11S,13S,14S,17R)-17-(cyanomethylsulfanylcarbonyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 6-[(6-oxo-1H-pyridin-3-yl)oxy]pyridine-3-carboxylate (CID 87570416) is [(8S,9R,10S,11S,13S,14S,17R)-17-(cyanomethylsulfanylcarbonyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 6-[(6-oxo-1H-pyridin-3-yl)oxy]pyridine-3-carboxylate.

What is the SMILES notation for [(8S,9R,10S,11S,13S,14S,17R)-17-(cyanomethylsulfanylcarbonyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 6-[(6-oxo-1H-pyridin-3-yl)oxy]pyridine-3-carboxylate?

The canonical SMILES for [(8S,9R,10S,11S,13S,14S,17R)-17-(cyanomethylsulfanylcarbonyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 6-[(6-oxo-1H-pyridin-3-yl)oxy]pyridine-3-carboxylate is C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3CC[C@](OC(=O)c4ccc(Oc5ccc(=O)[nH]c5)nc4)(C(=O)SCC#N)[C@@]3(C)C[C@H](O)[C@@]12F.

What is the InChIKey of [(8S,9R,10S,11S,13S,14S,17R)-17-(cyanomethylsulfanylcarbonyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 6-[(6-oxo-1H-pyridin-3-yl)oxy]pyridine-3-carboxylate?

The InChIKey is GLQKFNBKZCTPRE-UAPQJMQMSA-N. The full InChI is InChI=1S/C33H32FN3O7S/c1-30-11-9-21(38)15-20(30)4-6-24-23-10-12-32(29(42)45-14-13-35,31(23,2)16-25(39)33(24,30)34)44-28(41)19-3-8-27(37-17-19)43-22-5-7-26(40)36-18-22/h3,5,7-9,11,15,17-18,23-25,39H,4,6,10,12,14,16H2,1-2H3,(H,36,40)/t23-,24-,25-,30-,31-,32-,33-/m0/s1.

What are the key properties of [(8S,9R,10S,11S,13S,14S,17R)-17-(cyanomethylsulfanylcarbonyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 6-[(6-oxo-1H-pyridin-3-yl)oxy]pyridine-3-carboxylate?

[(8S,9R,10S,11S,13S,14S,17R)-17-(cyanomethylsulfanylcarbonyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 6-[(6-oxo-1H-pyridin-3-yl)oxy]pyridine-3-carboxylate has a molecular weight of 633.70 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(8S,9R,10S,11S,13S,14S,17R)-17-(cyanomethylsulfanylcarbonyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 6-[(6-oxo-1H-pyridin-3-yl)oxy]pyridine-3-carboxylate is sourced from PubChem (CID 87570416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).