4-nitrooxybutyl 2-amino-3-[2-[(1S,2S,4R,8R,9S,11S,12S,13R,19S)-19-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]carbonyloxypropanoate

C32H43FN2O13 — CID 25271257

About 4-nitrooxybutyl 2-amino-3-[2-[(1S,2S,4R,8R,9S,11S,12S,13R,19S)-19-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]carbonyloxypropanoate

4-nitrooxybutyl 2-amino-3-[2-[(1S,2S,4R,8R,9S,11S,12S,13R,19S)-19-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]carbonyloxypropanoate (PubChem CID 25271257) has the molecular formula C32H43FN2O13 and a molecular weight of 682.69 g/mol. Its IUPAC name is 4-nitrooxybutyl 2-amino-3-[2-[(1S,2S,4R,8R,9S,11S,12S,13R,19S)-19-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]carbonyloxypropanoate.

Molecular Properties

• Compound Name: 4-nitrooxybutyl 2-amino-3-[2-[(1S,2S,4R,8R,9S,11S,12S,13R,19S)-19-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]carbonyloxypropanoate
• PubChem CID: 25271257
• Molecular Formula: C32H43FN2O13
• Molecular Weight: 682.69 g/mol
• Exact Mass: 682.27
• IUPAC Name: 4-nitrooxybutyl 2-amino-3-[2-[(1S,2S,4R,8R,9S,11S,12S,13R,19S)-19-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]carbonyloxypropanoate
• SMILES: CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@]2(C(=O)COC(=O)OCC(N)C(=O)OCCCCO[N+](=O)[O-])O1
• InChI: InChI=1S/C32H43FN2O13/c1-29(2)47-25-13-19-18-12-21(33)20-11-17(36)7-8-30(20,3)26(18)23(37)14-31(19,4)32(25,48-29)24(38)16-45-28(40)44-15-22(34)27(39)43-9-5-6-10-46-35(41)42/h7-8,11,18-19,21-23,25-26,37H,5-6,9-10,12-16,34H2,1-4H3/t18-,19-,21-,22?,23-,25+,26+,30-,31-,32-/m0/s1
• InChIKey: BBBIERIJHCGYMA-KVTCZQPPSA-N
• XLogP: 2.29
• TPSA: 213.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.69
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	2
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'}

Frequently Asked Questions

What is the IUPAC name of 4-nitrooxybutyl 2-amino-3-[2-[(1S,2S,4R,8R,9S,11S,12S,13R,19S)-19-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]carbonyloxypropanoate?

The IUPAC name of 4-nitrooxybutyl 2-amino-3-[2-[(1S,2S,4R,8R,9S,11S,12S,13R,19S)-19-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]carbonyloxypropanoate (CID 25271257) is 4-nitrooxybutyl 2-amino-3-[2-[(1S,2S,4R,8R,9S,11S,12S,13R,19S)-19-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]carbonyloxypropanoate.

What is the SMILES notation for 4-nitrooxybutyl 2-amino-3-[2-[(1S,2S,4R,8R,9S,11S,12S,13R,19S)-19-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]carbonyloxypropanoate?

The canonical SMILES for 4-nitrooxybutyl 2-amino-3-[2-[(1S,2S,4R,8R,9S,11S,12S,13R,19S)-19-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]carbonyloxypropanoate is CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@]2(C(=O)COC(=O)OCC(N)C(=O)OCCCCO[N+](=O)[O-])O1.

What is the InChIKey of 4-nitrooxybutyl 2-amino-3-[2-[(1S,2S,4R,8R,9S,11S,12S,13R,19S)-19-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]carbonyloxypropanoate?

The InChIKey is BBBIERIJHCGYMA-KVTCZQPPSA-N. The full InChI is InChI=1S/C32H43FN2O13/c1-29(2)47-25-13-19-18-12-21(33)20-11-17(36)7-8-30(20,3)26(18)23(37)14-31(19,4)32(25,48-29)24(38)16-45-28(40)44-15-22(34)27(39)43-9-5-6-10-46-35(41)42/h7-8,11,18-19,21-23,25-26,37H,5-6,9-10,12-16,34H2,1-4H3/t18-,19-,21-,22?,23-,25+,26+,30-,31-,32-/m0/s1.

What are the key properties of 4-nitrooxybutyl 2-amino-3-[2-[(1S,2S,4R,8R,9S,11S,12S,13R,19S)-19-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]carbonyloxypropanoate?

4-nitrooxybutyl 2-amino-3-[2-[(1S,2S,4R,8R,9S,11S,12S,13R,19S)-19-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]carbonyloxypropanoate has a molecular weight of 682.69 g/mol, XLogP of 2.29, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-nitrooxybutyl 2-amino-3-[2-[(1S,2S,4R,8R,9S,11S,12S,13R,19S)-19-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]carbonyloxypropanoate is sourced from PubChem (CID 25271257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).