4-nitrooxybutyl 4-[2-[(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-oxoethoxy]carbonyloxy-3-methoxybenzoate

C37H44FNO14 — CID 59801806

About 4-nitrooxybutyl 4-[2-[(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-oxoethoxy]carbonyloxy-3-methoxybenzoate

4-nitrooxybutyl 4-[2-[(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-oxoethoxy]carbonyloxy-3-methoxybenzoate (PubChem CID 59801806) has the molecular formula C37H44FNO14 and a molecular weight of 745.75 g/mol. Its IUPAC name is 4-nitrooxybutyl 4-[2-[(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-oxoethoxy]carbonyloxy-3-methoxybenzoate.

Molecular Properties

• Compound Name: 4-nitrooxybutyl 4-[2-[(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-oxoethoxy]carbonyloxy-3-methoxybenzoate
• PubChem CID: 59801806
• Molecular Formula: C37H44FNO14
• Molecular Weight: 745.75 g/mol
• Exact Mass: 745.27
• IUPAC Name: 4-nitrooxybutyl 4-[2-[(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-oxoethoxy]carbonyloxy-3-methoxybenzoate
• SMILES: COc1cc(C(=O)OCCCCO[N+](=O)[O-])ccc1OC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C
• InChI: InChI=1S/C37H44FNO14/c1-33(2)52-30-18-25-24-10-9-22-17-23(40)12-13-34(22,3)36(24,38)28(41)19-35(25,4)37(30,53-33)29(42)20-49-32(44)51-26-11-8-21(16-27(26)47-5)31(43)48-14-6-7-15-50-39(45)46/h8,11-13,16-17,24-25,28,30,41H,6-7,9-10,14-15,18-20H2,1-5H3/t24?,25-,28-,30+,34-,35-,36-,37+/m0/s1
• InChIKey: PXTYWGJUCAYSPB-DHXFXEQHSA-N
• XLogP: 4.80
• TPSA: 196.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.75
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

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 4-nitrooxybutyl 4-[2-[(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-oxoethoxy]carbonyloxy-3-methoxybenzoate?

The IUPAC name of 4-nitrooxybutyl 4-[2-[(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-oxoethoxy]carbonyloxy-3-methoxybenzoate (CID 59801806) is 4-nitrooxybutyl 4-[2-[(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-oxoethoxy]carbonyloxy-3-methoxybenzoate.

What is the SMILES notation for 4-nitrooxybutyl 4-[2-[(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-oxoethoxy]carbonyloxy-3-methoxybenzoate?

The canonical SMILES for 4-nitrooxybutyl 4-[2-[(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-oxoethoxy]carbonyloxy-3-methoxybenzoate is COc1cc(C(=O)OCCCCO[N+](=O)[O-])ccc1OC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C.

What is the InChIKey of 4-nitrooxybutyl 4-[2-[(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-oxoethoxy]carbonyloxy-3-methoxybenzoate?

The InChIKey is PXTYWGJUCAYSPB-DHXFXEQHSA-N. The full InChI is InChI=1S/C37H44FNO14/c1-33(2)52-30-18-25-24-10-9-22-17-23(40)12-13-34(22,3)36(24,38)28(41)19-35(25,4)37(30,53-33)29(42)20-49-32(44)51-26-11-8-21(16-27(26)47-5)31(43)48-14-6-7-15-50-39(45)46/h8,11-13,16-17,24-25,28,30,41H,6-7,9-10,14-15,18-20H2,1-5H3/t24?,25-,28-,30+,34-,35-,36-,37+/m0/s1.

What are the key properties of 4-nitrooxybutyl 4-[2-[(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-oxoethoxy]carbonyloxy-3-methoxybenzoate?

4-nitrooxybutyl 4-[2-[(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-oxoethoxy]carbonyloxy-3-methoxybenzoate has a molecular weight of 745.75 g/mol, XLogP of 4.80, 12 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-nitrooxybutyl 4-[2-[(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-oxoethoxy]carbonyloxy-3-methoxybenzoate is sourced from PubChem (CID 59801806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).