[2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 3-[2-(2-azidoethoxy)ethoxy]propanoate

C31H42FN3O9 — CID 159112678

About [2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 3-[2-(2-azidoethoxy)ethoxy]propanoate

[2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 3-[2-(2-azidoethoxy)ethoxy]propanoate (PubChem CID 159112678) has the molecular formula C31H42FN3O9 and a molecular weight of 619.69 g/mol. Its IUPAC name is [2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 3-[2-(2-azidoethoxy)ethoxy]propanoate.

Molecular Properties

• Compound Name: [2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 3-[2-(2-azidoethoxy)ethoxy]propanoate
• PubChem CID: 159112678
• Molecular Formula: C31H42FN3O9
• Molecular Weight: 619.69 g/mol
• Exact Mass: 619.29
• IUPAC Name: [2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 3-[2-(2-azidoethoxy)ethoxy]propanoate
• SMILES: CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)COC(=O)CCOCCOCCN=[N+]=[N-])O1
• InChI: InChI=1S/C31H42FN3O9/c1-27(2)43-25-16-22-21-6-5-19-15-20(36)7-9-28(19,3)30(21,32)23(37)17-29(22,4)31(25,44-27)24(38)18-42-26(39)8-11-40-13-14-41-12-10-34-35-33/h7,9,15,21-23,25,37H,5-6,8,10-14,16-18H2,1-4H3/t21-,22-,23-,25+,28-,29-,30-,31+/m0/s1
• InChIKey: MAGHFISOWNSFQU-VNMNGIOUSA-N
• XLogP: 3.70
• TPSA: 166.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.69
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 3-[2-(2-azidoethoxy)ethoxy]propanoate?

The IUPAC name of [2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 3-[2-(2-azidoethoxy)ethoxy]propanoate (CID 159112678) is [2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 3-[2-(2-azidoethoxy)ethoxy]propanoate.

What is the SMILES notation for [2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 3-[2-(2-azidoethoxy)ethoxy]propanoate?

The canonical SMILES for [2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 3-[2-(2-azidoethoxy)ethoxy]propanoate is CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)COC(=O)CCOCCOCCN=[N+]=[N-])O1.

What is the InChIKey of [2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 3-[2-(2-azidoethoxy)ethoxy]propanoate?

The InChIKey is MAGHFISOWNSFQU-VNMNGIOUSA-N. The full InChI is InChI=1S/C31H42FN3O9/c1-27(2)43-25-16-22-21-6-5-19-15-20(36)7-9-28(19,3)30(21,32)23(37)17-29(22,4)31(25,44-27)24(38)18-42-26(39)8-11-40-13-14-41-12-10-34-35-33/h7,9,15,21-23,25,37H,5-6,8,10-14,16-18H2,1-4H3/t21-,22-,23-,25+,28-,29-,30-,31+/m0/s1.

What are the key properties of [2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 3-[2-(2-azidoethoxy)ethoxy]propanoate?

[2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 3-[2-(2-azidoethoxy)ethoxy]propanoate has a molecular weight of 619.69 g/mol, XLogP of 3.70, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 3-[2-(2-azidoethoxy)ethoxy]propanoate is sourced from PubChem (CID 159112678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).