N-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-21-thia-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-(hydroxymethyl)cyclobutane-1-carboxamide

C29H28FN3O6S — CID 170343606

About N-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-21-thia-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-(hydroxymethyl)cyclobutane-1-carboxamide

N-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-21-thia-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-(hydroxymethyl)cyclobutane-1-carboxamide (PubChem CID 170343606) has the molecular formula C29H28FN3O6S and a molecular weight of 565.62 g/mol. Its IUPAC name is N-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-21-thia-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-(hydroxymethyl)cyclobutane-1-carboxamide.

Molecular Properties

• Compound Name: N-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-21-thia-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-(hydroxymethyl)cyclobutane-1-carboxamide
• PubChem CID: 170343606
• Molecular Formula: C29H28FN3O6S
• Molecular Weight: 565.62 g/mol
• Exact Mass: 565.17
• IUPAC Name: N-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-21-thia-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-(hydroxymethyl)cyclobutane-1-carboxamide
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2C(NC(=O)C1(CO)CCC1)CS3
• InChI: InChI=1S/C29H28FN3O6S/c1-3-29(38)16-7-20-23-14(9-33(20)25(35)15(16)10-39-27(29)37)21-19(32-26(36)28(12-34)5-4-6-28)11-40-24-13(2)17(30)8-18(31-23)22(21)24/h7-8,19,34,38H,3-6,9-12H2,1-2H3,(H,32,36)/t19?,29-/m0/s1
• InChIKey: QCEZBAVFRBNNHC-NEFVBLPJSA-N
• XLogP: 2.95
• TPSA: 130.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.62
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-21-thia-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-(hydroxymethyl)cyclobutane-1-carboxamide?

The IUPAC name of N-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-21-thia-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-(hydroxymethyl)cyclobutane-1-carboxamide (CID 170343606) is N-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-21-thia-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-(hydroxymethyl)cyclobutane-1-carboxamide.

What is the SMILES notation for N-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-21-thia-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-(hydroxymethyl)cyclobutane-1-carboxamide?

The canonical SMILES for N-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-21-thia-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-(hydroxymethyl)cyclobutane-1-carboxamide is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2C(NC(=O)C1(CO)CCC1)CS3.

What is the InChIKey of N-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-21-thia-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-(hydroxymethyl)cyclobutane-1-carboxamide?

The InChIKey is QCEZBAVFRBNNHC-NEFVBLPJSA-N. The full InChI is InChI=1S/C29H28FN3O6S/c1-3-29(38)16-7-20-23-14(9-33(20)25(35)15(16)10-39-27(29)37)21-19(32-26(36)28(12-34)5-4-6-28)11-40-24-13(2)17(30)8-18(31-23)22(21)24/h7-8,19,34,38H,3-6,9-12H2,1-2H3,(H,32,36)/t19?,29-/m0/s1.

What are the key properties of N-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-21-thia-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-(hydroxymethyl)cyclobutane-1-carboxamide?

N-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-21-thia-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-(hydroxymethyl)cyclobutane-1-carboxamide has a molecular weight of 565.62 g/mol, XLogP of 2.95, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-21-thia-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-(hydroxymethyl)cyclobutane-1-carboxamide is sourced from PubChem (CID 170343606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).