4-nitrooxybutyl (2S)-2-amino-3-[4-[2-[(9R,10S,11S,13S,16S,17S)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-4H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxyphenyl]propanoate

C36H45FN2O11 — CID 123396195

About 4-nitrooxybutyl (2S)-2-amino-3-[4-[2-[(9R,10S,11S,13S,16S,17S)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-4H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxyphenyl]propanoate

4-nitrooxybutyl (2S)-2-amino-3-[4-[2-[(9R,10S,11S,13S,16S,17S)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-4H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxyphenyl]propanoate (PubChem CID 123396195) has the molecular formula C36H45FN2O11 and a molecular weight of 700.76 g/mol. Its IUPAC name is 4-nitrooxybutyl (2S)-2-amino-3-[4-[2-[(9R,10S,11S,13S,16S,17S)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-4H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxyphenyl]propanoate.

Molecular Properties

• Compound Name: 4-nitrooxybutyl (2S)-2-amino-3-[4-[2-[(9R,10S,11S,13S,16S,17S)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-4H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxyphenyl]propanoate
• PubChem CID: 123396195
• Molecular Formula: C36H45FN2O11
• Molecular Weight: 700.76 g/mol
• Exact Mass: 700.30
• IUPAC Name: 4-nitrooxybutyl (2S)-2-amino-3-[4-[2-[(9R,10S,11S,13S,16S,17S)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-4H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxyphenyl]propanoate
• SMILES: C[C@H]1CC2C3CC=C4CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@H]1C(=O)COC(=O)Oc1ccc(C[C@H](N)C(=O)OCCCCO[N+](=O)[O-])cc1
• InChI: InChI=1S/C36H45FN2O11/c1-21-16-27-26-11-8-23-18-24(40)12-13-35(23,3)36(26,37)30(42)19-34(27,2)31(21)29(41)20-48-33(44)50-25-9-6-22(7-10-25)17-28(38)32(43)47-14-4-5-15-49-39(45)46/h6-10,12-13,21,26-28,30-31,42H,4-5,11,14-20,38H2,1-3H3/t21-,26?,27?,28-,30-,31+,34-,35-,36-/m0/s1
• InChIKey: CYRKSKTVZFBEIZ-VJHMVJOYSA-N
• XLogP: 4.41
• TPSA: 194.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.76
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[(9R,10S,11S,13S,16S,17S)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-4H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxyphenyl]propanoate?

The IUPAC name of 4-nitrooxybutyl (2S)-2-amino-3-[4-[2-[(9R,10S,11S,13S,16S,17S)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-4H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxyphenyl]propanoate (CID 123396195) is 4-nitrooxybutyl (2S)-2-amino-3-[4-[2-[(9R,10S,11S,13S,16S,17S)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-4H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxyphenyl]propanoate.

What is the SMILES notation for 4-nitrooxybutyl (2S)-2-amino-3-[4-[2-[(9R,10S,11S,13S,16S,17S)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-4H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxyphenyl]propanoate?

The canonical SMILES for 4-nitrooxybutyl (2S)-2-amino-3-[4-[2-[(9R,10S,11S,13S,16S,17S)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-4H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxyphenyl]propanoate is C[C@H]1CC2C3CC=C4CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@H]1C(=O)COC(=O)Oc1ccc(C[C@H](N)C(=O)OCCCCO[N+](=O)[O-])cc1.

What is the InChIKey of 4-nitrooxybutyl (2S)-2-amino-3-[4-[2-[(9R,10S,11S,13S,16S,17S)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-4H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxyphenyl]propanoate?

The InChIKey is CYRKSKTVZFBEIZ-VJHMVJOYSA-N. The full InChI is InChI=1S/C36H45FN2O11/c1-21-16-27-26-11-8-23-18-24(40)12-13-35(23,3)36(26,37)30(42)19-34(27,2)31(21)29(41)20-48-33(44)50-25-9-6-22(7-10-25)17-28(38)32(43)47-14-4-5-15-49-39(45)46/h6-10,12-13,21,26-28,30-31,42H,4-5,11,14-20,38H2,1-3H3/t21-,26?,27?,28-,30-,31+,34-,35-,36-/m0/s1.

What are the key properties of 4-nitrooxybutyl (2S)-2-amino-3-[4-[2-[(9R,10S,11S,13S,16S,17S)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-4H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxyphenyl]propanoate?

4-nitrooxybutyl (2S)-2-amino-3-[4-[2-[(9R,10S,11S,13S,16S,17S)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-4H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxyphenyl]propanoate has a molecular weight of 700.76 g/mol, XLogP of 4.41, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-nitrooxybutyl (2S)-2-amino-3-[4-[2-[(9R,10S,11S,13S,16S,17S)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-4H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxyphenyl]propanoate is sourced from PubChem (CID 123396195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).