[(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] 2-methyl-1,3-thiazole-4-carboxylate

C27H30F3NO5S2 — CID 91598814

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] 2-methyl-1,3-thiazole-4-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] 2-methyl-1,3-thiazole-4-carboxylate (PubChem CID 91598814) has the molecular formula C27H30F3NO5S2 and a molecular weight of 569.67 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] 2-methyl-1,3-thiazole-4-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] 2-methyl-1,3-thiazole-4-carboxylate
• PubChem CID: 91598814
• Molecular Formula: C27H30F3NO5S2
• Molecular Weight: 569.67 g/mol
• Exact Mass: 569.15
• 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] 2-methyl-1,3-thiazole-4-carboxylate
• SMILES: Cc1nc(C(=O)OC2(C(=O)SCF)C(C)C[C@H]3[C@@H]4CC(F)C5=CC(=O)C=C[C@]5(C)C4(F)C(O)C[C@@]32C)cs1
• InChI: InChI=1S/C27H30F3NO5S2/c1-13-7-16-17-9-19(29)18-8-15(32)5-6-24(18,3)26(17,30)21(33)10-25(16,4)27(13,23(35)38-12-28)36-22(34)20-11-37-14(2)31-20/h5-6,8,11,13,16-17,19,21,33H,7,9-10,12H2,1-4H3/t13?,16-,17-,19?,21?,24-,25-,26?,27?/m0/s1
• InChIKey: BOEBRXAWDWUESJ-BJISIPGCSA-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 [(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] 2-methyl-1,3-thiazole-4-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] 2-methyl-1,3-thiazole-4-carboxylate (CID 91598814) 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] 2-methyl-1,3-thiazole-4-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] 2-methyl-1,3-thiazole-4-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] 2-methyl-1,3-thiazole-4-carboxylate is Cc1nc(C(=O)OC2(C(=O)SCF)C(C)C[C@H]3[C@@H]4CC(F)C5=CC(=O)C=C[C@]5(C)C4(F)C(O)C[C@@]32C)cs1.

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] 2-methyl-1,3-thiazole-4-carboxylate?

The InChIKey is BOEBRXAWDWUESJ-BJISIPGCSA-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)21(33)10-25(16,4)27(13,23(35)38-12-28)36-22(34)20-11-37-14(2)31-20/h5-6,8,11,13,16-17,19,21,33H,7,9-10,12H2,1-4H3/t13?,16-,17-,19?,21?,24-,25-,26?,27?/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] 2-methyl-1,3-thiazole-4-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] 2-methyl-1,3-thiazole-4-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 [(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] 2-methyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 91598814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).