2-[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-[3-[[3-amino-4-(hydroxymethyl)phenyl]methyl]phenyl]-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-2-oxoacetic acid

C38H40FNO10 — CID 174276791

About 2-[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-[3-[[3-amino-4-(hydroxymethyl)phenyl]methyl]phenyl]-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-2-oxoacetic acid

2-[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-[3-[[3-amino-4-(hydroxymethyl)phenyl]methyl]phenyl]-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-2-oxoacetic acid (PubChem CID 174276791) has the molecular formula C38H40FNO10 and a molecular weight of 689.73 g/mol. Its IUPAC name is 2-[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-[3-[[3-amino-4-(hydroxymethyl)phenyl]methyl]phenyl]-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-2-oxoacetic acid.

Molecular Properties

• Compound Name: 2-[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-[3-[[3-amino-4-(hydroxymethyl)phenyl]methyl]phenyl]-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-2-oxoacetic acid
• PubChem CID: 174276791
• Molecular Formula: C38H40FNO10
• Molecular Weight: 689.73 g/mol
• Exact Mass: 689.26
• IUPAC Name: 2-[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-[3-[[3-amino-4-(hydroxymethyl)phenyl]methyl]phenyl]-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-2-oxoacetic acid
• SMILES: C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@H]4O[C@@H](c5cccc(Cc6ccc(CO)c(N)c6)c5)O[C@@]4(C(=O)COC(=O)C(=O)O)[C@@]3(C)C[C@H](O)[C@@]12F
• InChI: InChI=1S/C38H40FNO10/c1-35-11-10-25(42)15-24(35)8-9-26-27-16-31-38(30(44)19-48-33(47)32(45)46,36(27,2)17-29(43)37(26,35)39)50-34(49-31)22-5-3-4-20(13-22)12-21-6-7-23(18-41)28(40)14-21/h3-7,10-11,13-15,26-27,29,31,34,41,43H,8-9,12,16-19,40H2,1-2H3,(H,45,46)/t26-,27-,29-,31+,34+,35-,36-,37-,38+/m0/s1
• InChIKey: YTXUTEBISOJWMP-QZTOPCSDSA-N
• XLogP: 3.68
• TPSA: 182.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	689.73
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-[3-[[3-amino-4-(hydroxymethyl)phenyl]methyl]phenyl]-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-2-oxoacetic acid?

The IUPAC name of 2-[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-[3-[[3-amino-4-(hydroxymethyl)phenyl]methyl]phenyl]-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-2-oxoacetic acid (CID 174276791) is 2-[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-[3-[[3-amino-4-(hydroxymethyl)phenyl]methyl]phenyl]-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-2-oxoacetic acid.

What is the SMILES notation for 2-[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-[3-[[3-amino-4-(hydroxymethyl)phenyl]methyl]phenyl]-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-2-oxoacetic acid?

The canonical SMILES for 2-[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-[3-[[3-amino-4-(hydroxymethyl)phenyl]methyl]phenyl]-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-2-oxoacetic acid is C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@H]4O[C@@H](c5cccc(Cc6ccc(CO)c(N)c6)c5)O[C@@]4(C(=O)COC(=O)C(=O)O)[C@@]3(C)C[C@H](O)[C@@]12F.

What is the InChIKey of 2-[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-[3-[[3-amino-4-(hydroxymethyl)phenyl]methyl]phenyl]-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-2-oxoacetic acid?

The InChIKey is YTXUTEBISOJWMP-QZTOPCSDSA-N. The full InChI is InChI=1S/C38H40FNO10/c1-35-11-10-25(42)15-24(35)8-9-26-27-16-31-38(30(44)19-48-33(47)32(45)46,36(27,2)17-29(43)37(26,35)39)50-34(49-31)22-5-3-4-20(13-22)12-21-6-7-23(18-41)28(40)14-21/h3-7,10-11,13-15,26-27,29,31,34,41,43H,8-9,12,16-19,40H2,1-2H3,(H,45,46)/t26-,27-,29-,31+,34+,35-,36-,37-,38+/m0/s1.

What are the key properties of 2-[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-[3-[[3-amino-4-(hydroxymethyl)phenyl]methyl]phenyl]-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-2-oxoacetic acid?

2-[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-[3-[[3-amino-4-(hydroxymethyl)phenyl]methyl]phenyl]-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-2-oxoacetic acid has a molecular weight of 689.73 g/mol, XLogP of 3.68, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-[3-[[3-amino-4-(hydroxymethyl)phenyl]methyl]phenyl]-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-2-oxoacetic acid is sourced from PubChem (CID 174276791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).