3-[4-[3-(2,4-dihydroxy-5-methylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]propyl N-[(10S,23S)-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-yl]carbamate

C43H39FN6O9 — CID 177345850

About 3-[4-[3-(2,4-dihydroxy-5-methylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]propyl N-[(10S,23S)-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-yl]carbamate

3-[4-[3-(2,4-dihydroxy-5-methylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]propyl N-[(10S,23S)-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-yl]carbamate (PubChem CID 177345850) has the molecular formula C43H39FN6O9 and a molecular weight of 802.82 g/mol. Its IUPAC name is 3-[4-[3-(2,4-dihydroxy-5-methylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]propyl N-[(10S,23S)-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-yl]carbamate.

Molecular Properties

• Compound Name: 3-[4-[3-(2,4-dihydroxy-5-methylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]propyl N-[(10S,23S)-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-yl]carbamate
• PubChem CID: 177345850
• Molecular Formula: C43H39FN6O9
• Molecular Weight: 802.82 g/mol
• Exact Mass: 802.28
• IUPAC Name: 3-[4-[3-(2,4-dihydroxy-5-methylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]propyl N-[(10S,23S)-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-yl]carbamate
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)OCCCc1ccc(-n2c(-c4cc(C)c(O)cc4O)n[nH]c2=O)cc1)CC3
• InChI: InChI=1S/C43H39FN6O9/c1-4-43(57)28-15-32-37-26(18-49(32)39(53)27(28)19-59-40(43)54)36-30(12-11-24-21(3)29(44)16-31(45-37)35(24)36)46-42(56)58-13-5-6-22-7-9-23(10-8-22)50-38(47-48-41(50)55)25-14-20(2)33(51)17-34(25)52/h7-10,14-17,30,51-52,57H,4-6,11-13,18-19H2,1-3H3,(H,46,56)(H,48,55)/t30-,43-/m0/s1
• InChIKey: OSVVRRDWLWOJMK-IPKWWJLYSA-N
• XLogP: 5.13
• TPSA: 210.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	802.82
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(2,4-dihydroxy-5-methylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]propyl N-[(10S,23S)-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-yl]carbamate?

The IUPAC name of 3-[4-[3-(2,4-dihydroxy-5-methylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]propyl N-[(10S,23S)-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-yl]carbamate (CID 177345850) is 3-[4-[3-(2,4-dihydroxy-5-methylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]propyl N-[(10S,23S)-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-yl]carbamate.

What is the SMILES notation for 3-[4-[3-(2,4-dihydroxy-5-methylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]propyl N-[(10S,23S)-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-yl]carbamate?

The canonical SMILES for 3-[4-[3-(2,4-dihydroxy-5-methylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]propyl N-[(10S,23S)-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-yl]carbamate is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)OCCCc1ccc(-n2c(-c4cc(C)c(O)cc4O)n[nH]c2=O)cc1)CC3.

What is the InChIKey of 3-[4-[3-(2,4-dihydroxy-5-methylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]propyl N-[(10S,23S)-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-yl]carbamate?

The InChIKey is OSVVRRDWLWOJMK-IPKWWJLYSA-N. The full InChI is InChI=1S/C43H39FN6O9/c1-4-43(57)28-15-32-37-26(18-49(32)39(53)27(28)19-59-40(43)54)36-30(12-11-24-21(3)29(44)16-31(45-37)35(24)36)46-42(56)58-13-5-6-22-7-9-23(10-8-22)50-38(47-48-41(50)55)25-14-20(2)33(51)17-34(25)52/h7-10,14-17,30,51-52,57H,4-6,11-13,18-19H2,1-3H3,(H,46,56)(H,48,55)/t30-,43-/m0/s1.

What are the key properties of 3-[4-[3-(2,4-dihydroxy-5-methylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]propyl N-[(10S,23S)-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-yl]carbamate?

3-[4-[3-(2,4-dihydroxy-5-methylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]propyl N-[(10S,23S)-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-yl]carbamate has a molecular weight of 802.82 g/mol, XLogP of 5.13, 8 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-(2,4-dihydroxy-5-methylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]propyl N-[(10S,23S)-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-yl]carbamate is sourced from PubChem (CID 177345850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).