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]-5-(hydroxymethyl)-1-methyltriazole-4-carboxamide

C29H27FN6O6 — CID 166119731

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]-5-(hydroxymethyl)-1-methyltriazole-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]-5-(hydroxymethyl)-1-methyltriazole-4-carboxamide (PubChem CID 166119731) 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]-5-(hydroxymethyl)-1-methyltriazole-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]-5-(hydroxymethyl)-1-methyltriazole-4-carboxamide
• PubChem CID: 166119731
• 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]-5-(hydroxymethyl)-1-methyltriazole-4-carboxamide
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)c1nnn(C)c1CO)CC3
• InChI: InChI=1S/C29H27FN6O6/c1-4-29(41)16-7-20-24-14(9-36(20)27(39)15(16)11-42-28(29)40)23-18(32-26(38)25-21(10-37)35(3)34-33-25)6-5-13-12(2)17(30)8-19(31-24)22(13)23/h7-8,18,37,41H,4-6,9-11H2,1-3H3,(H,32,38)/t18-,29-/m0/s1
• InChIKey: GRDBREGHBMOVDF-YRVHBCJASA-N
• XLogP: 1.57
• TPSA: 161.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.57
LogP ≤ 5	1.57
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]-5-(hydroxymethyl)-1-methyltriazole-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]-5-(hydroxymethyl)-1-methyltriazole-4-carboxamide (CID 166119731) 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]-5-(hydroxymethyl)-1-methyltriazole-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]-5-(hydroxymethyl)-1-methyltriazole-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]-5-(hydroxymethyl)-1-methyltriazole-4-carboxamide is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)c1nnn(C)c1CO)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]-5-(hydroxymethyl)-1-methyltriazole-4-carboxamide?

The InChIKey is GRDBREGHBMOVDF-YRVHBCJASA-N. The full InChI is InChI=1S/C29H27FN6O6/c1-4-29(41)16-7-20-24-14(9-36(20)27(39)15(16)11-42-28(29)40)23-18(32-26(38)25-21(10-37)35(3)34-33-25)6-5-13-12(2)17(30)8-19(31-24)22(13)23/h7-8,18,37,41H,4-6,9-11H2,1-3H3,(H,32,38)/t18-,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]-5-(hydroxymethyl)-1-methyltriazole-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]-5-(hydroxymethyl)-1-methyltriazole-4-carboxamide has a molecular weight of 574.57 g/mol, XLogP of 1.57, 4 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]-5-(hydroxymethyl)-1-methyltriazole-4-carboxamide is sourced from PubChem (CID 166119731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).