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

C26H34F2O7 — CID 10174412

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

fluoromethyl (9R,11S,16S)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propoxycarbonyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate (PubChem CID 10174412) has the molecular formula C26H34F2O7 and a molecular weight of 496.55 g/mol. Its IUPAC name is fluoromethyl (9R,11S,16S)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propoxycarbonyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate.

Molecular Properties

• Compound Name: fluoromethyl (9R,11S,16S)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propoxycarbonyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate
• PubChem CID: 10174412
• Molecular Formula: C26H34F2O7
• Molecular Weight: 496.55 g/mol
• Exact Mass: 496.23
• IUPAC Name: fluoromethyl (9R,11S,16S)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propoxycarbonyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate
• SMILES: CCCOC(=O)OC1(C(=O)OCF)[C@@H](C)CC2C3CCC4=CC(=O)C=CC4(C)[C@@]3(F)[C@@H](O)CC21C
• InChI: InChI=1S/C26H34F2O7/c1-5-10-33-22(32)35-26(21(31)34-14-27)15(2)11-19-18-7-6-16-12-17(29)8-9-23(16,3)25(18,28)20(30)13-24(19,26)4/h8-9,12,15,18-20,30H,5-7,10-11,13-14H2,1-4H3/t15-,18?,19?,20-,23?,24?,25-,26?/m0/s1
• InChIKey: YDEBGWASXMHXIR-XLHKAFBZSA-N
• XLogP: 4.38
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.55
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of fluoromethyl (9R,11S,16S)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propoxycarbonyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate (CID 10174412) is fluoromethyl (9R,11S,16S)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propoxycarbonyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate.

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

The canonical SMILES for fluoromethyl (9R,11S,16S)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propoxycarbonyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate is CCCOC(=O)OC1(C(=O)OCF)[C@@H](C)CC2C3CCC4=CC(=O)C=CC4(C)[C@@]3(F)[C@@H](O)CC21C.

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

The InChIKey is YDEBGWASXMHXIR-XLHKAFBZSA-N. The full InChI is InChI=1S/C26H34F2O7/c1-5-10-33-22(32)35-26(21(31)34-14-27)15(2)11-19-18-7-6-16-12-17(29)8-9-23(16,3)25(18,28)20(30)13-24(19,26)4/h8-9,12,15,18-20,30H,5-7,10-11,13-14H2,1-4H3/t15-,18?,19?,20-,23?,24?,25-,26?/m0/s1.

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

fluoromethyl (9R,11S,16S)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propoxycarbonyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate has a molecular weight of 496.55 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for fluoromethyl (9R,11S,16S)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propoxycarbonyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate is sourced from PubChem (CID 10174412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).