[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-oxo-4-(4-pentan-3-ylpyridin-1-ium-1-yl)butanoate

C36H47FNO7+ — CID 164804434

About [2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-oxo-4-(4-pentan-3-ylpyridin-1-ium-1-yl)butanoate

[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-oxo-4-(4-pentan-3-ylpyridin-1-ium-1-yl)butanoate (PubChem CID 164804434) has the molecular formula C36H47FNO7+ and a molecular weight of 624.77 g/mol. Its IUPAC name is [2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-oxo-4-(4-pentan-3-ylpyridin-1-ium-1-yl)butanoate.

Molecular Properties

• Compound Name: [2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-oxo-4-(4-pentan-3-ylpyridin-1-ium-1-yl)butanoate
• PubChem CID: 164804434
• Molecular Formula: C36H47FNO7+
• Molecular Weight: 624.77 g/mol
• Exact Mass: 624.33
• IUPAC Name: [2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-oxo-4-(4-pentan-3-ylpyridin-1-ium-1-yl)butanoate
• SMILES: CCC(CC)c1cc[n+](C(=O)CCC(=O)OCC(=O)[C@@]2(O)[C@H](C)C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@@]32C)cc1
• InChI: InChI=1S/C36H47FNO7/c1-6-23(7-2)24-13-16-38(17-14-24)31(42)10-11-32(43)45-21-30(41)36(44)22(3)18-28-27-9-8-25-19-26(39)12-15-33(25,4)35(27,37)29(40)20-34(28,36)5/h12-17,19,22-23,27-29,40,44H,6-11,18,20-21H2,1-5H3/q+1/t22-,27+,28+,29+,33+,34+,35+,36+/m1/s1
• InChIKey: BDYVFBJYXDOWKR-OILZIUMXSA-N
• XLogP: 4.76
• TPSA: 121.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.77
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-oxo-4-(4-pentan-3-ylpyridin-1-ium-1-yl)butanoate?

The IUPAC name of [2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-oxo-4-(4-pentan-3-ylpyridin-1-ium-1-yl)butanoate (CID 164804434) is [2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-oxo-4-(4-pentan-3-ylpyridin-1-ium-1-yl)butanoate.

What is the SMILES notation for [2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-oxo-4-(4-pentan-3-ylpyridin-1-ium-1-yl)butanoate?

The canonical SMILES for [2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-oxo-4-(4-pentan-3-ylpyridin-1-ium-1-yl)butanoate is CCC(CC)c1cc[n+](C(=O)CCC(=O)OCC(=O)[C@@]2(O)[C@H](C)C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@@]32C)cc1.

What is the InChIKey of [2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-oxo-4-(4-pentan-3-ylpyridin-1-ium-1-yl)butanoate?

The InChIKey is BDYVFBJYXDOWKR-OILZIUMXSA-N. The full InChI is InChI=1S/C36H47FNO7/c1-6-23(7-2)24-13-16-38(17-14-24)31(42)10-11-32(43)45-21-30(41)36(44)22(3)18-28-27-9-8-25-19-26(39)12-15-33(25,4)35(27,37)29(40)20-34(28,36)5/h12-17,19,22-23,27-29,40,44H,6-11,18,20-21H2,1-5H3/q+1/t22-,27+,28+,29+,33+,34+,35+,36+/m1/s1.

What are the key properties of [2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-oxo-4-(4-pentan-3-ylpyridin-1-ium-1-yl)butanoate?

[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-oxo-4-(4-pentan-3-ylpyridin-1-ium-1-yl)butanoate has a molecular weight of 624.77 g/mol, XLogP of 4.76, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-oxo-4-(4-pentan-3-ylpyridin-1-ium-1-yl)butanoate is sourced from PubChem (CID 164804434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).