4-nitrooxybutyl 7-[2-[(4R,8S,9S,11S,12R,13S)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethoxy]carbonyloxy-2-(4-methoxyphenyl)-1,3-benzodioxole-5-carboxylate

C44H47F2NO16 — CID 123302740

About 4-nitrooxybutyl 7-[2-[(4R,8S,9S,11S,12R,13S)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethoxy]carbonyloxy-2-(4-methoxyphenyl)-1,3-benzodioxole-5-carboxylate

4-nitrooxybutyl 7-[2-[(4R,8S,9S,11S,12R,13S)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethoxy]carbonyloxy-2-(4-methoxyphenyl)-1,3-benzodioxole-5-carboxylate (PubChem CID 123302740) has the molecular formula C44H47F2NO16 and a molecular weight of 883.85 g/mol. Its IUPAC name is 4-nitrooxybutyl 7-[2-[(4R,8S,9S,11S,12R,13S)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-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)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethoxy]carbonyloxy-2-(4-methoxyphenyl)-1,3-benzodioxole-5-carboxylate
• PubChem CID: 123302740
• Molecular Formula: C44H47F2NO16
• Molecular Weight: 883.85 g/mol
• Exact Mass: 883.29
• IUPAC Name: 4-nitrooxybutyl 7-[2-[(4R,8S,9S,11S,12R,13S)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-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]4CC4C6CC(F)=C7CC(=O)C=C[C@]7(C)[C@@]6(F)[C@@H](O)C[C@@]45C)c3O2)cc1
• InChI: InChI=1S/C44H47F2NO16/c1-40(2)62-35-20-27-28-19-30(45)29-18-25(48)12-13-41(29,3)43(28,46)33(49)21-42(27,4)44(35,63-40)34(50)22-57-39(52)60-32-17-24(37(51)56-14-6-7-15-58-47(53)54)16-31-36(32)61-38(59-31)23-8-10-26(55-5)11-9-23/h8-13,16-17,27-28,33,35,38,49H,6-7,14-15,18-22H2,1-5H3/t27?,28?,33-,35+,38?,41-,42-,43-,44+/m0/s1
• InChIKey: VSHKSIQNJMUZJV-GYBMNCGKSA-N
• XLogP: 6.56
• TPSA: 214.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	883.85
LogP ≤ 5	6.56
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)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-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)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethoxy]carbonyloxy-2-(4-methoxyphenyl)-1,3-benzodioxole-5-carboxylate (CID 123302740) is 4-nitrooxybutyl 7-[2-[(4R,8S,9S,11S,12R,13S)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-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)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-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)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-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]4CC4C6CC(F)=C7CC(=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)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethoxy]carbonyloxy-2-(4-methoxyphenyl)-1,3-benzodioxole-5-carboxylate?

The InChIKey is VSHKSIQNJMUZJV-GYBMNCGKSA-N. The full InChI is InChI=1S/C44H47F2NO16/c1-40(2)62-35-20-27-28-19-30(45)29-18-25(48)12-13-41(29,3)43(28,46)33(49)21-42(27,4)44(35,63-40)34(50)22-57-39(52)60-32-17-24(37(51)56-14-6-7-15-58-47(53)54)16-31-36(32)61-38(59-31)23-8-10-26(55-5)11-9-23/h8-13,16-17,27-28,33,35,38,49H,6-7,14-15,18-22H2,1-5H3/t27?,28?,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)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethoxy]carbonyloxy-2-(4-methoxyphenyl)-1,3-benzodioxole-5-carboxylate?

4-nitrooxybutyl 7-[2-[(4R,8S,9S,11S,12R,13S)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethoxy]carbonyloxy-2-(4-methoxyphenyl)-1,3-benzodioxole-5-carboxylate has a molecular weight of 883.85 g/mol, XLogP of 6.56, 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)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethoxy]carbonyloxy-2-(4-methoxyphenyl)-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 123302740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).