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

C28H32F3NO5S — CID 91425434

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

[(8S,10S,13S,14S)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 1-methylpyrrole-2-carboxylate (PubChem CID 91425434) has the molecular formula C28H32F3NO5S and a molecular weight of 551.63 g/mol. Its IUPAC name is [(8S,10S,13S,14S)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 1-methylpyrrole-2-carboxylate.

Molecular Properties

• Compound Name: [(8S,10S,13S,14S)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 1-methylpyrrole-2-carboxylate
• PubChem CID: 91425434
• Molecular Formula: C28H32F3NO5S
• Molecular Weight: 551.63 g/mol
• Exact Mass: 551.20
• IUPAC Name: [(8S,10S,13S,14S)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 1-methylpyrrole-2-carboxylate
• SMILES: CC1C[C@H]2[C@@H]3CC(F)C4=CC(=O)C=C[C@]4(C)C3(F)C(O)C[C@]2(C)C1(OC(=O)c1cccn1C)C(=O)SCF
• InChI: InChI=1S/C28H32F3NO5S/c1-15-10-17-18-12-20(30)19-11-16(33)7-8-25(19,2)27(18,31)22(34)13-26(17,3)28(15,24(36)38-14-29)37-23(35)21-6-5-9-32(21)4/h5-9,11,15,17-18,20,22,34H,10,12-14H2,1-4H3/t15?,17-,18-,20?,22?,25-,26-,27?,28?/m0/s1
• InChIKey: ZJSBCYBVFZKQNA-FWYVTBKUSA-N
• XLogP: 4.67
• TPSA: 85.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.63
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(8S,10S,13S,14S)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 1-methylpyrrole-2-carboxylate (CID 91425434) is [(8S,10S,13S,14S)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 1-methylpyrrole-2-carboxylate.

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

The canonical SMILES for [(8S,10S,13S,14S)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 1-methylpyrrole-2-carboxylate is CC1C[C@H]2[C@@H]3CC(F)C4=CC(=O)C=C[C@]4(C)C3(F)C(O)C[C@]2(C)C1(OC(=O)c1cccn1C)C(=O)SCF.

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

The InChIKey is ZJSBCYBVFZKQNA-FWYVTBKUSA-N. The full InChI is InChI=1S/C28H32F3NO5S/c1-15-10-17-18-12-20(30)19-11-16(33)7-8-25(19,2)27(18,31)22(34)13-26(17,3)28(15,24(36)38-14-29)37-23(35)21-6-5-9-32(21)4/h5-9,11,15,17-18,20,22,34H,10,12-14H2,1-4H3/t15?,17-,18-,20?,22?,25-,26-,27?,28?/m0/s1.

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

[(8S,10S,13S,14S)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 1-methylpyrrole-2-carboxylate has a molecular weight of 551.63 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(8S,10S,13S,14S)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 91425434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).