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

C31H41F3O7 — CID 91022067

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

fluoromethyl (8S,9R,10S,11S,13S,14S,16R,17R)-17-cyclooctyloxycarbonyloxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate (PubChem CID 91022067) has the molecular formula C31H41F3O7 and a molecular weight of 582.66 g/mol. Its IUPAC name is fluoromethyl (8S,9R,10S,11S,13S,14S,16R,17R)-17-cyclooctyloxycarbonyloxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate.

Molecular Properties

• Compound Name: fluoromethyl (8S,9R,10S,11S,13S,14S,16R,17R)-17-cyclooctyloxycarbonyloxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate
• PubChem CID: 91022067
• Molecular Formula: C31H41F3O7
• Molecular Weight: 582.66 g/mol
• Exact Mass: 582.28
• IUPAC Name: fluoromethyl (8S,9R,10S,11S,13S,14S,16R,17R)-17-cyclooctyloxycarbonyloxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate
• SMILES: C[C@@H]1C[C@H]2[C@@H]3CC(F)=C4CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)OC1CCCCCCC1)C(=O)OCF
• InChI: InChI=1S/C31H41F3O7/c1-18-13-21-22-15-24(33)23-14-19(35)11-12-28(23,2)30(22,34)25(36)16-29(21,3)31(18,26(37)39-17-32)41-27(38)40-20-9-7-5-4-6-8-10-20/h11-12,18,20-22,25,36H,4-10,13-17H2,1-3H3/t18-,21+,22+,25+,28+,29+,30+,31+/m1/s1
• InChIKey: FTDGQCLJMZHWPF-LHDZWEFQSA-N
• XLogP: 6.38
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.66
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of fluoromethyl (8S,9R,10S,11S,13S,14S,16R,17R)-17-cyclooctyloxycarbonyloxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate (CID 91022067) is fluoromethyl (8S,9R,10S,11S,13S,14S,16R,17R)-17-cyclooctyloxycarbonyloxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate.

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

The canonical SMILES for fluoromethyl (8S,9R,10S,11S,13S,14S,16R,17R)-17-cyclooctyloxycarbonyloxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate is C[C@@H]1C[C@H]2[C@@H]3CC(F)=C4CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)OC1CCCCCCC1)C(=O)OCF.

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

The InChIKey is FTDGQCLJMZHWPF-LHDZWEFQSA-N. The full InChI is InChI=1S/C31H41F3O7/c1-18-13-21-22-15-24(33)23-14-19(35)11-12-28(23,2)30(22,34)25(36)16-29(21,3)31(18,26(37)39-17-32)41-27(38)40-20-9-7-5-4-6-8-10-20/h11-12,18,20-22,25,36H,4-10,13-17H2,1-3H3/t18-,21+,22+,25+,28+,29+,30+,31+/m1/s1.

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

fluoromethyl (8S,9R,10S,11S,13S,14S,16R,17R)-17-cyclooctyloxycarbonyloxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate has a molecular weight of 582.66 g/mol, XLogP of 6.38, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for fluoromethyl (8S,9R,10S,11S,13S,14S,16R,17R)-17-cyclooctyloxycarbonyloxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate is sourced from PubChem (CID 91022067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).