[(6S,9R,10S,11S,13S,16R,17R)-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] 4-methyl-1,3-thiazole-5-carboxylate

C27H30F3NO5S2 — CID 24850240

About [(6S,9R,10S,11S,13S,16R,17R)-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] 4-methyl-1,3-thiazole-5-carboxylate

[(6S,9R,10S,11S,13S,16R,17R)-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] 4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 24850240) has the molecular formula C27H30F3NO5S2 and a molecular weight of 569.67 g/mol. Its IUPAC name is [(6S,9R,10S,11S,13S,16R,17R)-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] 4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: [(6S,9R,10S,11S,13S,16R,17R)-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] 4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 24850240
• Molecular Formula: C27H30F3NO5S2
• Molecular Weight: 569.67 g/mol
• Exact Mass: 569.15
• IUPAC Name: [(6S,9R,10S,11S,13S,16R,17R)-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] 4-methyl-1,3-thiazole-5-carboxylate
• SMILES: Cc1ncsc1C(=O)O[C@]1(C(=O)SCF)[C@H](C)CC2C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
• InChI: InChI=1S/C27H30F3NO5S2/c1-13-7-16-17-9-19(29)18-8-15(32)5-6-24(18,3)26(17,30)20(33)10-25(16,4)27(13,23(35)37-11-28)36-22(34)21-14(2)31-12-38-21/h5-6,8,12-13,16-17,19-20,33H,7,9-11H2,1-4H3/t13-,16?,17?,19+,20+,24+,25+,26+,27+/m1/s1
• InChIKey: ZCRQYECJIIYRDK-DTTRXKRNSA-N
• XLogP: 5.10
• TPSA: 93.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.67
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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)-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] 4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of [(6S,9R,10S,11S,13S,16R,17R)-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] 4-methyl-1,3-thiazole-5-carboxylate (CID 24850240) is [(6S,9R,10S,11S,13S,16R,17R)-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] 4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for [(6S,9R,10S,11S,13S,16R,17R)-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] 4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for [(6S,9R,10S,11S,13S,16R,17R)-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] 4-methyl-1,3-thiazole-5-carboxylate is Cc1ncsc1C(=O)O[C@]1(C(=O)SCF)[C@H](C)CC2C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C.

What is the InChIKey of [(6S,9R,10S,11S,13S,16R,17R)-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] 4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is ZCRQYECJIIYRDK-DTTRXKRNSA-N. The full InChI is InChI=1S/C27H30F3NO5S2/c1-13-7-16-17-9-19(29)18-8-15(32)5-6-24(18,3)26(17,30)20(33)10-25(16,4)27(13,23(35)37-11-28)36-22(34)21-14(2)31-12-38-21/h5-6,8,12-13,16-17,19-20,33H,7,9-11H2,1-4H3/t13-,16?,17?,19+,20+,24+,25+,26+,27+/m1/s1.

What are the key properties of [(6S,9R,10S,11S,13S,16R,17R)-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] 4-methyl-1,3-thiazole-5-carboxylate?

[(6S,9R,10S,11S,13S,16R,17R)-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] 4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 569.67 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(6S,9R,10S,11S,13S,16R,17R)-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] 4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 24850240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).