ethyl (2E)-2-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-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]acetate

C28H25FN2O6 — CID 170741462

About ethyl (2E)-2-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-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]acetate

ethyl (2E)-2-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-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]acetate (PubChem CID 170741462) has the molecular formula C28H25FN2O6 and a molecular weight of 504.51 g/mol. Its IUPAC name is ethyl (2E)-2-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-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]acetate.

Molecular Properties

• Compound Name: ethyl (2E)-2-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-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]acetate
• PubChem CID: 170741462
• Molecular Formula: C28H25FN2O6
• Molecular Weight: 504.51 g/mol
• Exact Mass: 504.17
• IUPAC Name: ethyl (2E)-2-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-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]acetate
• SMILES: CCOC(=O)/C=C1\CCc2c(C)c(F)cc3nc4c(c1c23)Cn1c-4cc2c(c1=O)COC(=O)[C@]2(O)CC
• InChI: InChI=1S/C28H25FN2O6/c1-4-28(35)18-9-21-25-16(11-31(21)26(33)17(18)12-37-27(28)34)23-14(8-22(32)36-5-2)6-7-15-13(3)19(29)10-20(30-25)24(15)23/h8-10,35H,4-7,11-12H2,1-3H3/b14-8+/t28-/m0/s1
• InChIKey: FFNGMZOXNPTJFZ-XFADDWSHSA-N
• XLogP: 3.42
• TPSA: 107.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.51
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-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]acetate?

The IUPAC name of ethyl (2E)-2-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-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]acetate (CID 170741462) is ethyl (2E)-2-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-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]acetate.

What is the SMILES notation for ethyl (2E)-2-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-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]acetate?

The canonical SMILES for ethyl (2E)-2-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-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]acetate is CCOC(=O)/C=C1\CCc2c(C)c(F)cc3nc4c(c1c23)Cn1c-4cc2c(c1=O)COC(=O)[C@]2(O)CC.

What is the InChIKey of ethyl (2E)-2-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-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]acetate?

The InChIKey is FFNGMZOXNPTJFZ-XFADDWSHSA-N. The full InChI is InChI=1S/C28H25FN2O6/c1-4-28(35)18-9-21-25-16(11-31(21)26(33)17(18)12-37-27(28)34)23-14(8-22(32)36-5-2)6-7-15-13(3)19(29)10-20(30-25)24(15)23/h8-10,35H,4-7,11-12H2,1-3H3/b14-8+/t28-/m0/s1.

What are the key properties of ethyl (2E)-2-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-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]acetate?

ethyl (2E)-2-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-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]acetate has a molecular weight of 504.51 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E)-2-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-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]acetate is sourced from PubChem (CID 170741462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).