fluoromethyl (6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-(1-cyclopentylpropoxycarbonyloxy)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate

C31H41F3O7 — CID 16739683

About fluoromethyl (6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-(1-cyclopentylpropoxycarbonyloxy)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-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-(1-cyclopentylpropoxycarbonyloxy)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate (PubChem CID 16739683) has the molecular formula C31H41F3O7 and a molecular weight of 582.66 g/mol. Its IUPAC name is fluoromethyl (6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-(1-cyclopentylpropoxycarbonyloxy)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-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-(1-cyclopentylpropoxycarbonyloxy)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate
• PubChem CID: 16739683
• Molecular Formula: C31H41F3O7
• Molecular Weight: 582.66 g/mol
• Exact Mass: 582.28
• IUPAC Name: fluoromethyl (6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-(1-cyclopentylpropoxycarbonyloxy)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate
• SMILES: CCC(OC(=O)O[C@]1(C(=O)OCF)[C@H](C)C[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@@]21C)C1CCCC1
• InChI: InChI=1S/C31H41F3O7/c1-5-24(18-8-6-7-9-18)40-27(38)41-31(26(37)39-16-32)17(2)12-20-21-14-23(33)22-13-19(35)10-11-28(22,3)30(21,34)25(36)15-29(20,31)4/h10-11,13,17-18,20-21,23-25,36H,5-9,12,14-16H2,1-4H3/t17-,20+,21+,23+,24?,25+,28+,29+,30+,31+/m1/s1
• InChIKey: JAYKUJAUSWSLQI-NYSSQIRFSA-N
• XLogP: 5.88
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.66
LogP ≤ 5	5.88
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-(1-cyclopentylpropoxycarbonyloxy)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-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-(1-cyclopentylpropoxycarbonyloxy)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate (CID 16739683) is fluoromethyl (6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-(1-cyclopentylpropoxycarbonyloxy)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-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-(1-cyclopentylpropoxycarbonyloxy)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-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-(1-cyclopentylpropoxycarbonyloxy)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate is CCC(OC(=O)O[C@]1(C(=O)OCF)[C@H](C)C[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@@]21C)C1CCCC1.

What is the InChIKey of fluoromethyl (6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-(1-cyclopentylpropoxycarbonyloxy)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate?

The InChIKey is JAYKUJAUSWSLQI-NYSSQIRFSA-N. The full InChI is InChI=1S/C31H41F3O7/c1-5-24(18-8-6-7-9-18)40-27(38)41-31(26(37)39-16-32)17(2)12-20-21-14-23(33)22-13-19(35)10-11-28(22,3)30(21,34)25(36)15-29(20,31)4/h10-11,13,17-18,20-21,23-25,36H,5-9,12,14-16H2,1-4H3/t17-,20+,21+,23+,24?,25+,28+,29+,30+,31+/m1/s1.

What are the key properties of fluoromethyl (6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-(1-cyclopentylpropoxycarbonyloxy)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-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-(1-cyclopentylpropoxycarbonyloxy)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate has a molecular weight of 582.66 g/mol, XLogP of 5.88, 6 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-(1-cyclopentylpropoxycarbonyloxy)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate is sourced from PubChem (CID 16739683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).