4-nitrooxybutyl 7-[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-2-(4-methoxyphenyl)-1,3-benzodioxole-5-carboxylate

C44H48FNO16 — CID 67233408

About 4-nitrooxybutyl 7-[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-2-(4-methoxyphenyl)-1,3-benzodioxole-5-carboxylate

4-nitrooxybutyl 7-[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-2-(4-methoxyphenyl)-1,3-benzodioxole-5-carboxylate (PubChem CID 67233408) has the molecular formula C44H48FNO16 and a molecular weight of 865.86 g/mol. Its IUPAC name is 4-nitrooxybutyl 7-[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-2-(4-methoxyphenyl)-1,3-benzodioxole-5-carboxylate.

Molecular Properties

• Compound Name: 4-nitrooxybutyl 7-[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-2-(4-methoxyphenyl)-1,3-benzodioxole-5-carboxylate
• PubChem CID: 67233408
• Molecular Formula: C44H48FNO16
• Molecular Weight: 865.86 g/mol
• Exact Mass: 865.30
• IUPAC Name: 4-nitrooxybutyl 7-[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-2-(4-methoxyphenyl)-1,3-benzodioxole-5-carboxylate
• SMILES: COc1ccc(C2Oc3cc(C(=O)OCCCCO[N+](=O)[O-])cc(OC(=O)OCC(=O)[C@@]45OC(C)(C)O[C@@H]4CC4C6CCC7=CC(=O)C=C[C@]7(C)[C@@]6(F)[C@@H](O)C[C@@]45C)c3O2)cc1
• InChI: InChI=1S/C44H48FNO16/c1-40(2)61-35-21-30-29-13-10-26-20-27(47)14-15-41(26,3)43(29,45)33(48)22-42(30,4)44(35,62-40)34(49)23-56-39(51)59-32-19-25(37(50)55-16-6-7-17-57-46(52)53)18-31-36(32)60-38(58-31)24-8-11-28(54-5)12-9-24/h8-9,11-12,14-15,18-20,29-30,33,35,38,48H,6-7,10,13,16-17,21-23H2,1-5H3/t29?,30?,33-,35+,38?,41-,42-,43-,44+/m0/s1
• InChIKey: XXGDPNWMWGVZBC-YDBLLKIUSA-N
• XLogP: 6.27
• TPSA: 214.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	865.86
LogP ≤ 5	6.27
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 4-nitrooxybutyl 7-[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-2-(4-methoxyphenyl)-1,3-benzodioxole-5-carboxylate?

The IUPAC name of 4-nitrooxybutyl 7-[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-2-(4-methoxyphenyl)-1,3-benzodioxole-5-carboxylate (CID 67233408) is 4-nitrooxybutyl 7-[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-2-(4-methoxyphenyl)-1,3-benzodioxole-5-carboxylate.

What is the SMILES notation for 4-nitrooxybutyl 7-[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-2-(4-methoxyphenyl)-1,3-benzodioxole-5-carboxylate?

The canonical SMILES for 4-nitrooxybutyl 7-[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-2-(4-methoxyphenyl)-1,3-benzodioxole-5-carboxylate is COc1ccc(C2Oc3cc(C(=O)OCCCCO[N+](=O)[O-])cc(OC(=O)OCC(=O)[C@@]45OC(C)(C)O[C@@H]4CC4C6CCC7=CC(=O)C=C[C@]7(C)[C@@]6(F)[C@@H](O)C[C@@]45C)c3O2)cc1.

What is the InChIKey of 4-nitrooxybutyl 7-[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-2-(4-methoxyphenyl)-1,3-benzodioxole-5-carboxylate?

The InChIKey is XXGDPNWMWGVZBC-YDBLLKIUSA-N. The full InChI is InChI=1S/C44H48FNO16/c1-40(2)61-35-21-30-29-13-10-26-20-27(47)14-15-41(26,3)43(29,45)33(48)22-42(30,4)44(35,62-40)34(49)23-56-39(51)59-32-19-25(37(50)55-16-6-7-17-57-46(52)53)18-31-36(32)60-38(58-31)24-8-11-28(54-5)12-9-24/h8-9,11-12,14-15,18-20,29-30,33,35,38,48H,6-7,10,13,16-17,21-23H2,1-5H3/t29?,30?,33-,35+,38?,41-,42-,43-,44+/m0/s1.

What are the key properties of 4-nitrooxybutyl 7-[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-2-(4-methoxyphenyl)-1,3-benzodioxole-5-carboxylate?

4-nitrooxybutyl 7-[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-2-(4-methoxyphenyl)-1,3-benzodioxole-5-carboxylate has a molecular weight of 865.86 g/mol, XLogP of 6.27, 13 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-nitrooxybutyl 7-[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-2-(4-methoxyphenyl)-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 67233408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).