fluoromethyl (6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]oxycarbonyloxy]-9-fluoro-11-hydroxy-6,10,13,16-tetramethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate

C31H40F2O7 — CID 143461967

About fluoromethyl (6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]oxycarbonyloxy]-9-fluoro-11-hydroxy-6,10,13,16-tetramethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate

fluoromethyl (6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]oxycarbonyloxy]-9-fluoro-11-hydroxy-6,10,13,16-tetramethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate (PubChem CID 143461967) has the molecular formula C31H40F2O7 and a molecular weight of 562.65 g/mol. Its IUPAC name is fluoromethyl (6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]oxycarbonyloxy]-9-fluoro-11-hydroxy-6,10,13,16-tetramethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate.

Molecular Properties

• Compound Name: fluoromethyl (6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]oxycarbonyloxy]-9-fluoro-11-hydroxy-6,10,13,16-tetramethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate
• PubChem CID: 143461967
• Molecular Formula: C31H40F2O7
• Molecular Weight: 562.65 g/mol
• Exact Mass: 562.27
• IUPAC Name: fluoromethyl (6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]oxycarbonyloxy]-9-fluoro-11-hydroxy-6,10,13,16-tetramethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate
• SMILES: C[C@@H]1C[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)O[C@H]1C[C@H]2CC[C@@H]1C2)C(=O)OCF
• InChI: InChI=1S/C31H40F2O7/c1-16-9-23-22-10-17(2)31(26(36)38-15-32,40-27(37)39-24-12-18-5-6-19(24)11-18)29(22,4)14-25(35)30(23,33)28(3)8-7-20(34)13-21(16)28/h7-8,13,16-19,22-25,35H,5-6,9-12,14-15H2,1-4H3/t16-,17+,18-,19+,22-,23-,24-,25-,28-,29-,30-,31-/m0/s1
• InChIKey: XWWDDNVWWMWQRE-BAVADTRXSA-N
• XLogP: 5.40
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.65
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of fluoromethyl (6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]oxycarbonyloxy]-9-fluoro-11-hydroxy-6,10,13,16-tetramethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate?

The IUPAC name of fluoromethyl (6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]oxycarbonyloxy]-9-fluoro-11-hydroxy-6,10,13,16-tetramethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate (CID 143461967) is fluoromethyl (6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]oxycarbonyloxy]-9-fluoro-11-hydroxy-6,10,13,16-tetramethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate.

What is the SMILES notation for fluoromethyl (6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]oxycarbonyloxy]-9-fluoro-11-hydroxy-6,10,13,16-tetramethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate?

The canonical SMILES for fluoromethyl (6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]oxycarbonyloxy]-9-fluoro-11-hydroxy-6,10,13,16-tetramethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate is C[C@@H]1C[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)O[C@H]1C[C@H]2CC[C@@H]1C2)C(=O)OCF.

What is the InChIKey of fluoromethyl (6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]oxycarbonyloxy]-9-fluoro-11-hydroxy-6,10,13,16-tetramethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate?

The InChIKey is XWWDDNVWWMWQRE-BAVADTRXSA-N. The full InChI is InChI=1S/C31H40F2O7/c1-16-9-23-22-10-17(2)31(26(36)38-15-32,40-27(37)39-24-12-18-5-6-19(24)11-18)29(22,4)14-25(35)30(23,33)28(3)8-7-20(34)13-21(16)28/h7-8,13,16-19,22-25,35H,5-6,9-12,14-15H2,1-4H3/t16-,17+,18-,19+,22-,23-,24-,25-,28-,29-,30-,31-/m0/s1.

What are the key properties of fluoromethyl (6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]oxycarbonyloxy]-9-fluoro-11-hydroxy-6,10,13,16-tetramethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate?

fluoromethyl (6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]oxycarbonyloxy]-9-fluoro-11-hydroxy-6,10,13,16-tetramethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate has a molecular weight of 562.65 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for fluoromethyl (6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]oxycarbonyloxy]-9-fluoro-11-hydroxy-6,10,13,16-tetramethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate is sourced from PubChem (CID 143461967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).