[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-17-(cyanomethoxycarbothioyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate

C31H39F2NO5S — CID 146422860

About [(6S,8S,9R,10S,11S,13S,14S,16R,17S)-17-(cyanomethoxycarbothioyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate

[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-17-(cyanomethoxycarbothioyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate (PubChem CID 146422860) has the molecular formula C31H39F2NO5S and a molecular weight of 575.72 g/mol. Its IUPAC name is [(6S,8S,9R,10S,11S,13S,14S,16R,17S)-17-(cyanomethoxycarbothioyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: [(6S,8S,9R,10S,11S,13S,14S,16R,17S)-17-(cyanomethoxycarbothioyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate
• PubChem CID: 146422860
• Molecular Formula: C31H39F2NO5S
• Molecular Weight: 575.72 g/mol
• Exact Mass: 575.25
• IUPAC Name: [(6S,8S,9R,10S,11S,13S,14S,16R,17S)-17-(cyanomethoxycarbothioyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate
• SMILES: C[C@@H]1C[C@H]2[C@@H]3C[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)C1C(C)(C)C1(C)C)C(=S)OCC#N
• InChI: InChI=1S/C31H39F2NO5S/c1-16-12-18-19-14-21(32)20-13-17(35)8-9-28(20,6)30(19,33)22(36)15-29(18,7)31(16,25(40)38-11-10-34)39-24(37)23-26(2,3)27(23,4)5/h8-9,13,16,18-19,21-23,36H,11-12,14-15H2,1-7H3/t16-,18+,19+,21+,22+,28+,29+,30+,31-/m1/s1
• InChIKey: IAYZYKFRQBFVAQ-RGAPXVORSA-N
• XLogP: 5.38
• TPSA: 96.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.72
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(6S,8S,9R,10S,11S,13S,14S,16R,17S)-17-(cyanomethoxycarbothioyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate?

The IUPAC name of [(6S,8S,9R,10S,11S,13S,14S,16R,17S)-17-(cyanomethoxycarbothioyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate (CID 146422860) is [(6S,8S,9R,10S,11S,13S,14S,16R,17S)-17-(cyanomethoxycarbothioyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate.

What is the SMILES notation for [(6S,8S,9R,10S,11S,13S,14S,16R,17S)-17-(cyanomethoxycarbothioyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate?

The canonical SMILES for [(6S,8S,9R,10S,11S,13S,14S,16R,17S)-17-(cyanomethoxycarbothioyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate is C[C@@H]1C[C@H]2[C@@H]3C[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)C1C(C)(C)C1(C)C)C(=S)OCC#N.

What is the InChIKey of [(6S,8S,9R,10S,11S,13S,14S,16R,17S)-17-(cyanomethoxycarbothioyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate?

The InChIKey is IAYZYKFRQBFVAQ-RGAPXVORSA-N. The full InChI is InChI=1S/C31H39F2NO5S/c1-16-12-18-19-14-21(32)20-13-17(35)8-9-28(20,6)30(19,33)22(36)15-29(18,7)31(16,25(40)38-11-10-34)39-24(37)23-26(2,3)27(23,4)5/h8-9,13,16,18-19,21-23,36H,11-12,14-15H2,1-7H3/t16-,18+,19+,21+,22+,28+,29+,30+,31-/m1/s1.

What are the key properties of [(6S,8S,9R,10S,11S,13S,14S,16R,17S)-17-(cyanomethoxycarbothioyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate?

[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-17-(cyanomethoxycarbothioyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate has a molecular weight of 575.72 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(6S,8S,9R,10S,11S,13S,14S,16R,17S)-17-(cyanomethoxycarbothioyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate is sourced from PubChem (CID 146422860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).