N-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-18-methylidene-7-[(R)-methylsulfinyl]-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methyl]-2-hydroxyacetamide

C25H24FN3O6S — CID 162053363

About N-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-18-methylidene-7-[(R)-methylsulfinyl]-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methyl]-2-hydroxyacetamide

N-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-18-methylidene-7-[(R)-methylsulfinyl]-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methyl]-2-hydroxyacetamide (PubChem CID 162053363) has the molecular formula C25H24FN3O6S and a molecular weight of 513.55 g/mol. Its IUPAC name is N-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-18-methylidene-7-[(R)-methylsulfinyl]-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methyl]-2-hydroxyacetamide.

Molecular Properties

• Compound Name: N-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-18-methylidene-7-[(R)-methylsulfinyl]-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methyl]-2-hydroxyacetamide
• PubChem CID: 162053363
• Molecular Formula: C25H24FN3O6S
• Molecular Weight: 513.55 g/mol
• Exact Mass: 513.14
• IUPAC Name: N-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-18-methylidene-7-[(R)-methylsulfinyl]-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methyl]-2-hydroxyacetamide
• SMILES: C=C1OCc2c(cc3n(c2=O)Cc2c-3nc3cc(F)c([S@@](C)=O)cc3c2CNC(=O)CO)[C@@]1(O)CC
• InChI: InChI=1S/C25H24FN3O6S/c1-4-25(33)12(2)35-11-16-17(25)6-20-23-15(9-29(20)24(16)32)14(8-27-22(31)10-30)13-5-21(36(3)34)18(26)7-19(13)28-23/h5-7,30,33H,2,4,8-11H2,1,3H3,(H,27,31)/t25-,36-/m1/s1
• InChIKey: QKGOLEVIZSHLDZ-BWXVZPLGSA-N
• XLogP: 1.55
• TPSA: 130.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.55
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-18-methylidene-7-[(R)-methylsulfinyl]-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methyl]-2-hydroxyacetamide?

The IUPAC name of N-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-18-methylidene-7-[(R)-methylsulfinyl]-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methyl]-2-hydroxyacetamide (CID 162053363) is N-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-18-methylidene-7-[(R)-methylsulfinyl]-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methyl]-2-hydroxyacetamide.

What is the SMILES notation for N-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-18-methylidene-7-[(R)-methylsulfinyl]-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methyl]-2-hydroxyacetamide?

The canonical SMILES for N-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-18-methylidene-7-[(R)-methylsulfinyl]-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methyl]-2-hydroxyacetamide is C=C1OCc2c(cc3n(c2=O)Cc2c-3nc3cc(F)c([S@@](C)=O)cc3c2CNC(=O)CO)[C@@]1(O)CC.

What is the InChIKey of N-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-18-methylidene-7-[(R)-methylsulfinyl]-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methyl]-2-hydroxyacetamide?

The InChIKey is QKGOLEVIZSHLDZ-BWXVZPLGSA-N. The full InChI is InChI=1S/C25H24FN3O6S/c1-4-25(33)12(2)35-11-16-17(25)6-20-23-15(9-29(20)24(16)32)14(8-27-22(31)10-30)13-5-21(36(3)34)18(26)7-19(13)28-23/h5-7,30,33H,2,4,8-11H2,1,3H3,(H,27,31)/t25-,36-/m1/s1.

What are the key properties of N-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-18-methylidene-7-[(R)-methylsulfinyl]-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methyl]-2-hydroxyacetamide?

N-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-18-methylidene-7-[(R)-methylsulfinyl]-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methyl]-2-hydroxyacetamide has a molecular weight of 513.55 g/mol, XLogP of 1.55, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-18-methylidene-7-[(R)-methylsulfinyl]-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methyl]-2-hydroxyacetamide is sourced from PubChem (CID 162053363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).