[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-17-carboxyoxy-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-(trifluoromethyl)furan-2-carboxylate

C27H27F5O8 — CID 89346740

About [(6S,8S,9R,10S,11S,13S,14S,16R,17S)-17-carboxyoxy-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-(trifluoromethyl)furan-2-carboxylate

[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-17-carboxyoxy-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-(trifluoromethyl)furan-2-carboxylate (PubChem CID 89346740) has the molecular formula C27H27F5O8 and a molecular weight of 574.50 g/mol. Its IUPAC name is [(6S,8S,9R,10S,11S,13S,14S,16R,17S)-17-carboxyoxy-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-(trifluoromethyl)furan-2-carboxylate.

Molecular Properties

• Compound Name: [(6S,8S,9R,10S,11S,13S,14S,16R,17S)-17-carboxyoxy-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-(trifluoromethyl)furan-2-carboxylate
• PubChem CID: 89346740
• Molecular Formula: C27H27F5O8
• Molecular Weight: 574.50 g/mol
• Exact Mass: 574.16
• IUPAC Name: [(6S,8S,9R,10S,11S,13S,14S,16R,17S)-17-carboxyoxy-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-(trifluoromethyl)furan-2-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)O)OC(=O)c1ccc(C(F)(F)F)o1
• InChI: InChI=1S/C27H27F5O8/c1-12-8-14-15-10-17(28)16-9-13(33)6-7-23(16,2)25(15,29)19(34)11-24(14,3)26(12,40-22(36)37)39-21(35)18-4-5-20(38-18)27(30,31)32/h4-7,9,12,14-15,17,19,34H,8,10-11H2,1-3H3,(H,36,37)/t12-,14+,15+,17+,19+,23+,24+,25+,26+/m1/s1
• InChIKey: FLYXHOYBPYSTIW-AHTYJTELSA-N
• XLogP: 5.41
• TPSA: 123.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.50
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(6S,8S,9R,10S,11S,13S,14S,16R,17S)-17-carboxyoxy-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-(trifluoromethyl)furan-2-carboxylate?

The IUPAC name of [(6S,8S,9R,10S,11S,13S,14S,16R,17S)-17-carboxyoxy-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-(trifluoromethyl)furan-2-carboxylate (CID 89346740) is [(6S,8S,9R,10S,11S,13S,14S,16R,17S)-17-carboxyoxy-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-(trifluoromethyl)furan-2-carboxylate.

What is the SMILES notation for [(6S,8S,9R,10S,11S,13S,14S,16R,17S)-17-carboxyoxy-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-(trifluoromethyl)furan-2-carboxylate?

The canonical SMILES for [(6S,8S,9R,10S,11S,13S,14S,16R,17S)-17-carboxyoxy-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-(trifluoromethyl)furan-2-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)O)OC(=O)c1ccc(C(F)(F)F)o1.

What is the InChIKey of [(6S,8S,9R,10S,11S,13S,14S,16R,17S)-17-carboxyoxy-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-(trifluoromethyl)furan-2-carboxylate?

The InChIKey is FLYXHOYBPYSTIW-AHTYJTELSA-N. The full InChI is InChI=1S/C27H27F5O8/c1-12-8-14-15-10-17(28)16-9-13(33)6-7-23(16,2)25(15,29)19(34)11-24(14,3)26(12,40-22(36)37)39-21(35)18-4-5-20(38-18)27(30,31)32/h4-7,9,12,14-15,17,19,34H,8,10-11H2,1-3H3,(H,36,37)/t12-,14+,15+,17+,19+,23+,24+,25+,26+/m1/s1.

What are the key properties of [(6S,8S,9R,10S,11S,13S,14S,16R,17S)-17-carboxyoxy-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-(trifluoromethyl)furan-2-carboxylate?

[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-17-carboxyoxy-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-(trifluoromethyl)furan-2-carboxylate has a molecular weight of 574.50 g/mol, XLogP of 5.41, 3 rotatable bonds, 2 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-carboxyoxy-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-(trifluoromethyl)furan-2-carboxylate is sourced from PubChem (CID 89346740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).