4-nitrooxybutyl (2S)-2-amino-3-[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]carbonyloxyphenyl]propanoate

C38H47FN2O13 — CID 25270228

About 4-nitrooxybutyl (2S)-2-amino-3-[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]carbonyloxyphenyl]propanoate

4-nitrooxybutyl (2S)-2-amino-3-[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]carbonyloxyphenyl]propanoate (PubChem CID 25270228) has the molecular formula C38H47FN2O13 and a molecular weight of 758.79 g/mol. Its IUPAC name is 4-nitrooxybutyl (2S)-2-amino-3-[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]carbonyloxyphenyl]propanoate.

Molecular Properties

• Compound Name: 4-nitrooxybutyl (2S)-2-amino-3-[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]carbonyloxyphenyl]propanoate
• PubChem CID: 25270228
• Molecular Formula: C38H47FN2O13
• Molecular Weight: 758.79 g/mol
• Exact Mass: 758.31
• IUPAC Name: 4-nitrooxybutyl (2S)-2-amino-3-[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]carbonyloxyphenyl]propanoate
• SMILES: CC1(C)O[C@@H]2CC3C4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)COC(=O)Oc2ccc(C[C@H](N)C(=O)OCCCCO[N+](=O)[O-])cc2)O1
• InChI: InChI=1S/C38H47FN2O13/c1-34(2)53-31-19-27-26-12-9-23-18-24(42)13-14-35(23,3)37(26,39)29(43)20-36(27,4)38(31,54-34)30(44)21-50-33(46)52-25-10-7-22(8-11-25)17-28(40)32(45)49-15-5-6-16-51-41(47)48/h7-8,10-11,13-14,18,26-29,31,43H,5-6,9,12,15-17,19-21,40H2,1-4H3/t26?,27?,28-,29-,31+,35-,36-,37-,38+/m0/s1
• InChIKey: CUSBRIKCIQSRBB-QBGBMKGSSA-N
• XLogP: 4.04
• TPSA: 213.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.79
LogP ≤ 5	4.04
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'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-nitrooxybutyl (2S)-2-amino-3-[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]carbonyloxyphenyl]propanoate?

The IUPAC name of 4-nitrooxybutyl (2S)-2-amino-3-[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]carbonyloxyphenyl]propanoate (CID 25270228) is 4-nitrooxybutyl (2S)-2-amino-3-[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]carbonyloxyphenyl]propanoate.

What is the SMILES notation for 4-nitrooxybutyl (2S)-2-amino-3-[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]carbonyloxyphenyl]propanoate?

The canonical SMILES for 4-nitrooxybutyl (2S)-2-amino-3-[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]carbonyloxyphenyl]propanoate is CC1(C)O[C@@H]2CC3C4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)COC(=O)Oc2ccc(C[C@H](N)C(=O)OCCCCO[N+](=O)[O-])cc2)O1.

What is the InChIKey of 4-nitrooxybutyl (2S)-2-amino-3-[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]carbonyloxyphenyl]propanoate?

The InChIKey is CUSBRIKCIQSRBB-QBGBMKGSSA-N. The full InChI is InChI=1S/C38H47FN2O13/c1-34(2)53-31-19-27-26-12-9-23-18-24(42)13-14-35(23,3)37(26,39)29(43)20-36(27,4)38(31,54-34)30(44)21-50-33(46)52-25-10-7-22(8-11-25)17-28(40)32(45)49-15-5-6-16-51-41(47)48/h7-8,10-11,13-14,18,26-29,31,43H,5-6,9,12,15-17,19-21,40H2,1-4H3/t26?,27?,28-,29-,31+,35-,36-,37-,38+/m0/s1.

What are the key properties of 4-nitrooxybutyl (2S)-2-amino-3-[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]carbonyloxyphenyl]propanoate?

4-nitrooxybutyl (2S)-2-amino-3-[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]carbonyloxyphenyl]propanoate has a molecular weight of 758.79 g/mol, XLogP of 4.04, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-nitrooxybutyl (2S)-2-amino-3-[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]carbonyloxyphenyl]propanoate is sourced from PubChem (CID 25270228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).