[(10S)-10-ethyl-18-fluoro-9,10-dihydroxy-19-methyl-5-oxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-ylidene]-methyl-(3,3,3-trifluoro-2-hydroxypropanoyl)azanium

C28H26F4N3O6+ — CID 176989089

About [(10S)-10-ethyl-18-fluoro-9,10-dihydroxy-19-methyl-5-oxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-ylidene]-methyl-(3,3,3-trifluoro-2-hydroxypropanoyl)azanium

[(10S)-10-ethyl-18-fluoro-9,10-dihydroxy-19-methyl-5-oxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-ylidene]-methyl-(3,3,3-trifluoro-2-hydroxypropanoyl)azanium (PubChem CID 176989089) has the molecular formula C28H26F4N3O6+ and a molecular weight of 576.52 g/mol. Its IUPAC name is [(10S)-10-ethyl-18-fluoro-9,10-dihydroxy-19-methyl-5-oxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-ylidene]-methyl-(3,3,3-trifluoro-2-hydroxypropanoyl)azanium.

Molecular Properties

• Compound Name: [(10S)-10-ethyl-18-fluoro-9,10-dihydroxy-19-methyl-5-oxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-ylidene]-methyl-(3,3,3-trifluoro-2-hydroxypropanoyl)azanium
• PubChem CID: 176989089
• Molecular Formula: C28H26F4N3O6+
• Molecular Weight: 576.52 g/mol
• Exact Mass: 576.18
• IUPAC Name: [(10S)-10-ethyl-18-fluoro-9,10-dihydroxy-19-methyl-5-oxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-ylidene]-methyl-(3,3,3-trifluoro-2-hydroxypropanoyl)azanium
• SMILES: CC[C@]1(O)c2cc3n(c(=O)c2COC1O)Cc1c-3nc2cc(F)c(C)c3c2c1/C(=[N+](\C)C(=O)C(O)C(F)(F)F)CC3
• InChI: InChI=1S/C28H26F4N3O6/c1-4-27(40)15-7-19-22-13(9-35(19)24(37)14(15)10-41-26(27)39)21-18(34(3)25(38)23(36)28(30,31)32)6-5-12-11(2)16(29)8-17(33-22)20(12)21/h7-8,23,26,36,39-40H,4-6,9-10H2,1-3H3/q+1/b34-18+/t23?,26?,27-/m0/s1
• InChIKey: VGQKBIQKSBQYME-UFCFHOEKSA-N
• XLogP: 2.15
• TPSA: 124.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.52
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(10S)-10-ethyl-18-fluoro-9,10-dihydroxy-19-methyl-5-oxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-ylidene]-methyl-(3,3,3-trifluoro-2-hydroxypropanoyl)azanium?

The IUPAC name of [(10S)-10-ethyl-18-fluoro-9,10-dihydroxy-19-methyl-5-oxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-ylidene]-methyl-(3,3,3-trifluoro-2-hydroxypropanoyl)azanium (CID 176989089) is [(10S)-10-ethyl-18-fluoro-9,10-dihydroxy-19-methyl-5-oxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-ylidene]-methyl-(3,3,3-trifluoro-2-hydroxypropanoyl)azanium.

What is the SMILES notation for [(10S)-10-ethyl-18-fluoro-9,10-dihydroxy-19-methyl-5-oxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-ylidene]-methyl-(3,3,3-trifluoro-2-hydroxypropanoyl)azanium?

The canonical SMILES for [(10S)-10-ethyl-18-fluoro-9,10-dihydroxy-19-methyl-5-oxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-ylidene]-methyl-(3,3,3-trifluoro-2-hydroxypropanoyl)azanium is CC[C@]1(O)c2cc3n(c(=O)c2COC1O)Cc1c-3nc2cc(F)c(C)c3c2c1/C(=[N+](\C)C(=O)C(O)C(F)(F)F)CC3.

What is the InChIKey of [(10S)-10-ethyl-18-fluoro-9,10-dihydroxy-19-methyl-5-oxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-ylidene]-methyl-(3,3,3-trifluoro-2-hydroxypropanoyl)azanium?

The InChIKey is VGQKBIQKSBQYME-UFCFHOEKSA-N. The full InChI is InChI=1S/C28H26F4N3O6/c1-4-27(40)15-7-19-22-13(9-35(19)24(37)14(15)10-41-26(27)39)21-18(34(3)25(38)23(36)28(30,31)32)6-5-12-11(2)16(29)8-17(33-22)20(12)21/h7-8,23,26,36,39-40H,4-6,9-10H2,1-3H3/q+1/b34-18+/t23?,26?,27-/m0/s1.

What are the key properties of [(10S)-10-ethyl-18-fluoro-9,10-dihydroxy-19-methyl-5-oxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-ylidene]-methyl-(3,3,3-trifluoro-2-hydroxypropanoyl)azanium?

[(10S)-10-ethyl-18-fluoro-9,10-dihydroxy-19-methyl-5-oxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-ylidene]-methyl-(3,3,3-trifluoro-2-hydroxypropanoyl)azanium has a molecular weight of 576.52 g/mol, XLogP of 2.15, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(10S)-10-ethyl-18-fluoro-9,10-dihydroxy-19-methyl-5-oxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-ylidene]-methyl-(3,3,3-trifluoro-2-hydroxypropanoyl)azanium is sourced from PubChem (CID 176989089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).