fluoromethyl (6S,8S,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-[4-(4-methylsulfanylphenoxy)benzoyl]oxy-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate

C36H37F3O7S — CID 91077922

About fluoromethyl (6S,8S,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-[4-(4-methylsulfanylphenoxy)benzoyl]oxy-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate

fluoromethyl (6S,8S,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-[4-(4-methylsulfanylphenoxy)benzoyl]oxy-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate (PubChem CID 91077922) has the molecular formula C36H37F3O7S and a molecular weight of 670.75 g/mol. Its IUPAC name is fluoromethyl (6S,8S,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-[4-(4-methylsulfanylphenoxy)benzoyl]oxy-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate.

Molecular Properties

• Compound Name: fluoromethyl (6S,8S,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-[4-(4-methylsulfanylphenoxy)benzoyl]oxy-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate
• PubChem CID: 91077922
• Molecular Formula: C36H37F3O7S
• Molecular Weight: 670.75 g/mol
• Exact Mass: 670.22
• IUPAC Name: fluoromethyl (6S,8S,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-[4-(4-methylsulfanylphenoxy)benzoyl]oxy-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate
• SMILES: CSc1ccc(Oc2ccc(C(=O)O[C@@]3(C(=O)OCF)[C@H](C)C[C@H]4[C@@H]5C[C@H](F)C6=CC(=O)C=C[C@]6(C)C5(F)[C@@H](O)C[C@@]43C)cc2)cc1
• InChI: InChI=1S/C36H37F3O7S/c1-20-15-26-27-17-29(38)28-16-22(40)13-14-33(28,2)35(27,39)30(41)18-34(26,3)36(20,32(43)44-19-37)46-31(42)21-5-7-23(8-6-21)45-24-9-11-25(47-4)12-10-24/h5-14,16,20,26-27,29-30,41H,15,17-19H2,1-4H3/t20-,26+,27+,29+,30+,33+,34+,35?,36-/m1/s1
• InChIKey: KPWMLSCBBQJQCG-QLZGLQTOSA-N
• XLogP: 7.13
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.75
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of fluoromethyl (6S,8S,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-[4-(4-methylsulfanylphenoxy)benzoyl]oxy-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate?

The IUPAC name of fluoromethyl (6S,8S,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-[4-(4-methylsulfanylphenoxy)benzoyl]oxy-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate (CID 91077922) is fluoromethyl (6S,8S,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-[4-(4-methylsulfanylphenoxy)benzoyl]oxy-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate.

What is the SMILES notation for fluoromethyl (6S,8S,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-[4-(4-methylsulfanylphenoxy)benzoyl]oxy-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate?

The canonical SMILES for fluoromethyl (6S,8S,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-[4-(4-methylsulfanylphenoxy)benzoyl]oxy-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate is CSc1ccc(Oc2ccc(C(=O)O[C@@]3(C(=O)OCF)[C@H](C)C[C@H]4[C@@H]5C[C@H](F)C6=CC(=O)C=C[C@]6(C)C5(F)[C@@H](O)C[C@@]43C)cc2)cc1.

What is the InChIKey of fluoromethyl (6S,8S,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-[4-(4-methylsulfanylphenoxy)benzoyl]oxy-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate?

The InChIKey is KPWMLSCBBQJQCG-QLZGLQTOSA-N. The full InChI is InChI=1S/C36H37F3O7S/c1-20-15-26-27-17-29(38)28-16-22(40)13-14-33(28,2)35(27,39)30(41)18-34(26,3)36(20,32(43)44-19-37)46-31(42)21-5-7-23(8-6-21)45-24-9-11-25(47-4)12-10-24/h5-14,16,20,26-27,29-30,41H,15,17-19H2,1-4H3/t20-,26+,27+,29+,30+,33+,34+,35?,36-/m1/s1.

What are the key properties of fluoromethyl (6S,8S,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-[4-(4-methylsulfanylphenoxy)benzoyl]oxy-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate?

fluoromethyl (6S,8S,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-[4-(4-methylsulfanylphenoxy)benzoyl]oxy-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate has a molecular weight of 670.75 g/mol, XLogP of 7.13, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for fluoromethyl (6S,8S,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-[4-(4-methylsulfanylphenoxy)benzoyl]oxy-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate is sourced from PubChem (CID 91077922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).