2-[2-(2-nitrooxyethoxy)ethoxy]ethyl 4-[2-[(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-oxoethoxy]carbonyloxy-3-methoxybenzoate

C39H48FNO16 — CID 44815698

About 2-[2-(2-nitrooxyethoxy)ethoxy]ethyl 4-[2-[(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-oxoethoxy]carbonyloxy-3-methoxybenzoate

2-[2-(2-nitrooxyethoxy)ethoxy]ethyl 4-[2-[(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-oxoethoxy]carbonyloxy-3-methoxybenzoate (PubChem CID 44815698) has the molecular formula C39H48FNO16 and a molecular weight of 805.80 g/mol. Its IUPAC name is 2-[2-(2-nitrooxyethoxy)ethoxy]ethyl 4-[2-[(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-oxoethoxy]carbonyloxy-3-methoxybenzoate.

Molecular Properties

• Compound Name: 2-[2-(2-nitrooxyethoxy)ethoxy]ethyl 4-[2-[(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-oxoethoxy]carbonyloxy-3-methoxybenzoate
• PubChem CID: 44815698
• Molecular Formula: C39H48FNO16
• Molecular Weight: 805.80 g/mol
• Exact Mass: 805.30
• IUPAC Name: 2-[2-(2-nitrooxyethoxy)ethoxy]ethyl 4-[2-[(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-oxoethoxy]carbonyloxy-3-methoxybenzoate
• SMILES: COc1cc(C(=O)OCCOCCOCCO[N+](=O)[O-])ccc1OC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1CC1C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C
• InChI: InChI=1S/C39H48FNO16/c1-35(2)56-32-20-27-26-8-7-24-19-25(42)10-11-36(24,3)38(26,40)30(43)21-37(27,4)39(32,57-35)31(44)22-53-34(46)55-28-9-6-23(18-29(28)49-5)33(45)52-16-14-50-12-13-51-15-17-54-41(47)48/h6,9-11,18-19,26-27,30,32,43H,7-8,12-17,20-22H2,1-5H3/t26?,27?,30-,32+,36-,37-,38-,39+/m0/s1
• InChIKey: QGVBNAKPYFOBQE-RBRDMQLKSA-N
• XLogP: 4.05
• TPSA: 214.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.80
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-nitrooxyethoxy)ethoxy]ethyl 4-[2-[(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-oxoethoxy]carbonyloxy-3-methoxybenzoate?

The IUPAC name of 2-[2-(2-nitrooxyethoxy)ethoxy]ethyl 4-[2-[(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-oxoethoxy]carbonyloxy-3-methoxybenzoate (CID 44815698) is 2-[2-(2-nitrooxyethoxy)ethoxy]ethyl 4-[2-[(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-oxoethoxy]carbonyloxy-3-methoxybenzoate.

What is the SMILES notation for 2-[2-(2-nitrooxyethoxy)ethoxy]ethyl 4-[2-[(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-oxoethoxy]carbonyloxy-3-methoxybenzoate?

The canonical SMILES for 2-[2-(2-nitrooxyethoxy)ethoxy]ethyl 4-[2-[(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-oxoethoxy]carbonyloxy-3-methoxybenzoate is COc1cc(C(=O)OCCOCCOCCO[N+](=O)[O-])ccc1OC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1CC1C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C.

What is the InChIKey of 2-[2-(2-nitrooxyethoxy)ethoxy]ethyl 4-[2-[(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-oxoethoxy]carbonyloxy-3-methoxybenzoate?

The InChIKey is QGVBNAKPYFOBQE-RBRDMQLKSA-N. The full InChI is InChI=1S/C39H48FNO16/c1-35(2)56-32-20-27-26-8-7-24-19-25(42)10-11-36(24,3)38(26,40)30(43)21-37(27,4)39(32,57-35)31(44)22-53-34(46)55-28-9-6-23(18-29(28)49-5)33(45)52-16-14-50-12-13-51-15-17-54-41(47)48/h6,9-11,18-19,26-27,30,32,43H,7-8,12-17,20-22H2,1-5H3/t26?,27?,30-,32+,36-,37-,38-,39+/m0/s1.

What are the key properties of 2-[2-(2-nitrooxyethoxy)ethoxy]ethyl 4-[2-[(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-oxoethoxy]carbonyloxy-3-methoxybenzoate?

2-[2-(2-nitrooxyethoxy)ethoxy]ethyl 4-[2-[(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-oxoethoxy]carbonyloxy-3-methoxybenzoate has a molecular weight of 805.80 g/mol, XLogP of 4.05, 16 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2-nitrooxyethoxy)ethoxy]ethyl 4-[2-[(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-oxoethoxy]carbonyloxy-3-methoxybenzoate is sourced from PubChem (CID 44815698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).