[(6S,9R,10S,11S,13S,16R,17R)-17-(cyanomethylsulfanylcarbonyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 5-methylsulfonylthiophene-2-carboxylate

C29H31F2NO7S3 — CID 11285126

About [(6S,9R,10S,11S,13S,16R,17R)-17-(cyanomethylsulfanylcarbonyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 5-methylsulfonylthiophene-2-carboxylate

[(6S,9R,10S,11S,13S,16R,17R)-17-(cyanomethylsulfanylcarbonyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 5-methylsulfonylthiophene-2-carboxylate (PubChem CID 11285126) has the molecular formula C29H31F2NO7S3 and a molecular weight of 639.76 g/mol. Its IUPAC name is [(6S,9R,10S,11S,13S,16R,17R)-17-(cyanomethylsulfanylcarbonyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 5-methylsulfonylthiophene-2-carboxylate.

Molecular Properties

• Compound Name: [(6S,9R,10S,11S,13S,16R,17R)-17-(cyanomethylsulfanylcarbonyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 5-methylsulfonylthiophene-2-carboxylate
• PubChem CID: 11285126
• Molecular Formula: C29H31F2NO7S3
• Molecular Weight: 639.76 g/mol
• Exact Mass: 639.12
• IUPAC Name: [(6S,9R,10S,11S,13S,16R,17R)-17-(cyanomethylsulfanylcarbonyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 5-methylsulfonylthiophene-2-carboxylate
• SMILES: C[C@@H]1CC2C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccc(S(C)(=O)=O)s1)C(=O)SCC#N
• InChI: InChI=1S/C29H31F2NO7S3/c1-15-11-17-18-13-20(30)19-12-16(33)7-8-26(19,2)28(18,31)22(34)14-27(17,3)29(15,25(36)40-10-9-32)39-24(35)21-5-6-23(41-21)42(4,37)38/h5-8,12,15,17-18,20,22,34H,10-11,13-14H2,1-4H3/t15-,17?,18?,20+,22+,26+,27+,28+,29+/m1/s1
• InChIKey: AJGCZXLDXMUPSZ-ZPYNSLFGSA-N
• XLogP: 4.40
• TPSA: 138.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.76
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
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 [(6S,9R,10S,11S,13S,16R,17R)-17-(cyanomethylsulfanylcarbonyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 5-methylsulfonylthiophene-2-carboxylate?

The IUPAC name of [(6S,9R,10S,11S,13S,16R,17R)-17-(cyanomethylsulfanylcarbonyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 5-methylsulfonylthiophene-2-carboxylate (CID 11285126) is [(6S,9R,10S,11S,13S,16R,17R)-17-(cyanomethylsulfanylcarbonyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 5-methylsulfonylthiophene-2-carboxylate.

What is the SMILES notation for [(6S,9R,10S,11S,13S,16R,17R)-17-(cyanomethylsulfanylcarbonyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 5-methylsulfonylthiophene-2-carboxylate?

The canonical SMILES for [(6S,9R,10S,11S,13S,16R,17R)-17-(cyanomethylsulfanylcarbonyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 5-methylsulfonylthiophene-2-carboxylate is C[C@@H]1CC2C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccc(S(C)(=O)=O)s1)C(=O)SCC#N.

What is the InChIKey of [(6S,9R,10S,11S,13S,16R,17R)-17-(cyanomethylsulfanylcarbonyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 5-methylsulfonylthiophene-2-carboxylate?

The InChIKey is AJGCZXLDXMUPSZ-ZPYNSLFGSA-N. The full InChI is InChI=1S/C29H31F2NO7S3/c1-15-11-17-18-13-20(30)19-12-16(33)7-8-26(19,2)28(18,31)22(34)14-27(17,3)29(15,25(36)40-10-9-32)39-24(35)21-5-6-23(41-21)42(4,37)38/h5-8,12,15,17-18,20,22,34H,10-11,13-14H2,1-4H3/t15-,17?,18?,20+,22+,26+,27+,28+,29+/m1/s1.

What are the key properties of [(6S,9R,10S,11S,13S,16R,17R)-17-(cyanomethylsulfanylcarbonyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 5-methylsulfonylthiophene-2-carboxylate?

[(6S,9R,10S,11S,13S,16R,17R)-17-(cyanomethylsulfanylcarbonyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 5-methylsulfonylthiophene-2-carboxylate has a molecular weight of 639.76 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(6S,9R,10S,11S,13S,16R,17R)-17-(cyanomethylsulfanylcarbonyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 5-methylsulfonylthiophene-2-carboxylate is sourced from PubChem (CID 11285126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).