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]-1-(2-hydroxyethyl)triazole-4-carboxamide

C₂₉H₂₇FN₆O₆ — CID 166119507

About 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]-1-(2-hydroxyethyl)triazole-4-carboxamide

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]-1-(2-hydroxyethyl)triazole-4-carboxamide (PubChem CID 166119507) has the molecular formula C₂₉H₂₇FN₆O₆ and a molecular weight of 574.57 g/mol. Its IUPAC name is 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]-1-(2-hydroxyethyl)triazole-4-carboxamide.

Molecular Properties

• Compound Name: 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]-1-(2-hydroxyethyl)triazole-4-carboxamide
• PubChem CID: 166119507
• Molecular Formula: C₂₉H₂₇FN₆O₆
• Molecular Weight: 574.57 g/mol
• Exact Mass: 574.20
• IUPAC Name: 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]-1-(2-hydroxyethyl)triazole-4-carboxamide
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)c1cn(CCO)nn1)CC3
• InChI: InChI=1S/C29H27FN6O6/c1-3-29(41)17-8-22-25-15(10-36(22)27(39)16(17)12-42-28(29)40)24-19(32-26(38)21-11-35(6-7-37)34-33-21)5-4-14-13(2)18(30)9-20(31-25)23(14)24/h8-9,11,19,37,41H,3-7,10,12H2,1-2H3,(H,32,38)/t19-,29-/m0/s1
• InChIKey: LKFPWAFAVZSZFZ-SLQAJWMNSA-N
• XLogP: 1.53
• TPSA: 161.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.57
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 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]-1-(2-hydroxyethyl)triazole-4-carboxamide?

The IUPAC name of 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]-1-(2-hydroxyethyl)triazole-4-carboxamide (CID 166119507) is 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]-1-(2-hydroxyethyl)triazole-4-carboxamide.

What is the SMILES notation for 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]-1-(2-hydroxyethyl)triazole-4-carboxamide?

The canonical SMILES for 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]-1-(2-hydroxyethyl)triazole-4-carboxamide is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)c1cn(CCO)nn1)CC3.

What is the InChIKey of 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]-1-(2-hydroxyethyl)triazole-4-carboxamide?

The InChIKey is LKFPWAFAVZSZFZ-SLQAJWMNSA-N. The full InChI is InChI=1S/C29H27FN6O6/c1-3-29(41)17-8-22-25-15(10-36(22)27(39)16(17)12-42-28(29)40)24-19(32-26(38)21-11-35(6-7-37)34-33-21)5-4-14-13(2)18(30)9-20(31-25)23(14)24/h8-9,11,19,37,41H,3-7,10,12H2,1-2H3,(H,32,38)/t19-,29-/m0/s1.

What are the key properties of 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]-1-(2-hydroxyethyl)triazole-4-carboxamide?

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]-1-(2-hydroxyethyl)triazole-4-carboxamide has a molecular weight of 574.57 g/mol, XLogP of 1.53, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 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]-1-(2-hydroxyethyl)triazole-4-carboxamide is sourced from PubChem (CID 166119507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 166119507 — identifiers, structure, computed properties (public domain)

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