N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-9-oxo-5-sulfanylidene-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]-2-hydroxyethanethioamide

C26H24FN3O4S2 — CID 166119668

About N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-9-oxo-5-sulfanylidene-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]-2-hydroxyethanethioamide

N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-9-oxo-5-sulfanylidene-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]-2-hydroxyethanethioamide (PubChem CID 166119668) has the molecular formula C26H24FN3O4S2 and a molecular weight of 525.63 g/mol. Its IUPAC name is N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-9-oxo-5-sulfanylidene-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]-2-hydroxyethanethioamide.

Molecular Properties

• Compound Name: N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-9-oxo-5-sulfanylidene-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]-2-hydroxyethanethioamide
• PubChem CID: 166119668
• Molecular Formula: C26H24FN3O4S2
• Molecular Weight: 525.63 g/mol
• Exact Mass: 525.12
• IUPAC Name: N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-9-oxo-5-sulfanylidene-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]-2-hydroxyethanethioamide
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=S)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=S)CO)CC3
• InChI: InChI=1S/C26H24FN3O4S2/c1-3-26(33)15-6-19-23-13(8-30(19)24(36)14(15)10-34-25(26)32)22-17(28-20(35)9-31)5-4-12-11(2)16(27)7-18(29-23)21(12)22/h6-7,17,31,33H,3-5,8-10H2,1-2H3,(H,28,35)/t17-,26-/m0/s1
• InChIKey: HKFZIKDLERNQSC-QLXKLKPCSA-N
• XLogP: 3.79
• TPSA: 96.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.63
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-9-oxo-5-sulfanylidene-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]-2-hydroxyethanethioamide?

The IUPAC name of N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-9-oxo-5-sulfanylidene-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]-2-hydroxyethanethioamide (CID 166119668) is N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-9-oxo-5-sulfanylidene-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]-2-hydroxyethanethioamide.

What is the SMILES notation for N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-9-oxo-5-sulfanylidene-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]-2-hydroxyethanethioamide?

The canonical SMILES for N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-9-oxo-5-sulfanylidene-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]-2-hydroxyethanethioamide is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=S)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=S)CO)CC3.

What is the InChIKey of N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-9-oxo-5-sulfanylidene-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]-2-hydroxyethanethioamide?

The InChIKey is HKFZIKDLERNQSC-QLXKLKPCSA-N. The full InChI is InChI=1S/C26H24FN3O4S2/c1-3-26(33)15-6-19-23-13(8-30(19)24(36)14(15)10-34-25(26)32)22-17(28-20(35)9-31)5-4-12-11(2)16(27)7-18(29-23)21(12)22/h6-7,17,31,33H,3-5,8-10H2,1-2H3,(H,28,35)/t17-,26-/m0/s1.

What are the key properties of N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-9-oxo-5-sulfanylidene-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]-2-hydroxyethanethioamide?

N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-9-oxo-5-sulfanylidene-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]-2-hydroxyethanethioamide has a molecular weight of 525.63 g/mol, XLogP of 3.79, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-9-oxo-5-sulfanylidene-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]-2-hydroxyethanethioamide is sourced from PubChem (CID 166119668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).