fluoromethyl (6S,8S,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(2-methylcyclohexyl)oxycarbonyloxy-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate

C30H39F3O7 — CID 69244782

About fluoromethyl (6S,8S,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(2-methylcyclohexyl)oxycarbonyloxy-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-(2-methylcyclohexyl)oxycarbonyloxy-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate (PubChem CID 69244782) has the molecular formula C30H39F3O7 and a molecular weight of 568.63 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-(2-methylcyclohexyl)oxycarbonyloxy-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-(2-methylcyclohexyl)oxycarbonyloxy-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate
• PubChem CID: 69244782
• Molecular Formula: C30H39F3O7
• Molecular Weight: 568.63 g/mol
• Exact Mass: 568.26
• IUPAC Name: fluoromethyl (6S,8S,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(2-methylcyclohexyl)oxycarbonyloxy-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate
• SMILES: CC1CCCCC1OC(=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)C3(F)[C@@H](O)C[C@@]21C
• InChI: InChI=1S/C30H39F3O7/c1-16-7-5-6-8-23(16)39-26(37)40-30(25(36)38-15-31)17(2)11-19-20-13-22(32)21-12-18(34)9-10-27(21,3)29(20,33)24(35)14-28(19,30)4/h9-10,12,16-17,19-20,22-24,35H,5-8,11,13-15H2,1-4H3/t16?,17-,19+,20+,22+,23?,24+,27+,28+,29?,30-/m1/s1
• InChIKey: HYGADEKFXLYPPB-PHNPCTFTSA-N
• XLogP: 5.49
• 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	568.63
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(2-methylcyclohexyl)oxycarbonyloxy-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-(2-methylcyclohexyl)oxycarbonyloxy-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate (CID 69244782) is fluoromethyl (6S,8S,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(2-methylcyclohexyl)oxycarbonyloxy-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-(2-methylcyclohexyl)oxycarbonyloxy-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-(2-methylcyclohexyl)oxycarbonyloxy-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate is CC1CCCCC1OC(=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)C3(F)[C@@H](O)C[C@@]21C.

What is the InChIKey of fluoromethyl (6S,8S,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(2-methylcyclohexyl)oxycarbonyloxy-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate?

The InChIKey is HYGADEKFXLYPPB-PHNPCTFTSA-N. The full InChI is InChI=1S/C30H39F3O7/c1-16-7-5-6-8-23(16)39-26(37)40-30(25(36)38-15-31)17(2)11-19-20-13-22(32)21-12-18(34)9-10-27(21,3)29(20,33)24(35)14-28(19,30)4/h9-10,12,16-17,19-20,22-24,35H,5-8,11,13-15H2,1-4H3/t16?,17-,19+,20+,22+,23?,24+,27+,28+,29?,30-/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-(2-methylcyclohexyl)oxycarbonyloxy-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-(2-methylcyclohexyl)oxycarbonyloxy-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate has a molecular weight of 568.63 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 7 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-(2-methylcyclohexyl)oxycarbonyloxy-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate is sourced from PubChem (CID 69244782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).