[(9R,10S,11S,13S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-[2-[2-[2-(2-nitrooxyethoxy)ethoxy]acetyl]oxyacetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate

C32H43FN2O15 — CID 44632893

About [(9R,10S,11S,13S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-[2-[2-[2-(2-nitrooxyethoxy)ethoxy]acetyl]oxyacetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate

[(9R,10S,11S,13S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-[2-[2-[2-(2-nitrooxyethoxy)ethoxy]acetyl]oxyacetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate (PubChem CID 44632893) has the molecular formula C32H43FN2O15 and a molecular weight of 714.69 g/mol. Its IUPAC name is [(9R,10S,11S,13S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-[2-[2-[2-(2-nitrooxyethoxy)ethoxy]acetyl]oxyacetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate.

Molecular Properties

• Compound Name: [(9R,10S,11S,13S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-[2-[2-[2-(2-nitrooxyethoxy)ethoxy]acetyl]oxyacetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate
• PubChem CID: 44632893
• Molecular Formula: C32H43FN2O15
• Molecular Weight: 714.69 g/mol
• Exact Mass: 714.26
• IUPAC Name: [(9R,10S,11S,13S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-[2-[2-[2-(2-nitrooxyethoxy)ethoxy]acetyl]oxyacetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate
• SMILES: C[C@H]1CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)CCCO[N+](=O)[O-])C(=O)COC(=O)COCCOCCO[N+](=O)[O-]
• InChI: InChI=1S/C32H43FN2O15/c1-20-15-24-23-7-6-21-16-22(36)8-9-29(21,2)31(23,33)25(37)17-30(24,3)32(20,50-27(39)5-4-10-48-34(41)42)26(38)18-47-28(40)19-46-12-11-45-13-14-49-35(43)44/h8-9,16,20,23-25,37H,4-7,10-15,17-19H2,1-3H3/t20-,23?,24?,25-,29-,30-,31-,32-/m0/s1
• InChIKey: UTSICIFWWHMPEU-IDDKKWJKSA-N
• XLogP: 2.23
• TPSA: 230.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.69
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

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 [(9R,10S,11S,13S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-[2-[2-[2-(2-nitrooxyethoxy)ethoxy]acetyl]oxyacetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate?

The IUPAC name of [(9R,10S,11S,13S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-[2-[2-[2-(2-nitrooxyethoxy)ethoxy]acetyl]oxyacetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate (CID 44632893) is [(9R,10S,11S,13S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-[2-[2-[2-(2-nitrooxyethoxy)ethoxy]acetyl]oxyacetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate.

What is the SMILES notation for [(9R,10S,11S,13S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-[2-[2-[2-(2-nitrooxyethoxy)ethoxy]acetyl]oxyacetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate?

The canonical SMILES for [(9R,10S,11S,13S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-[2-[2-[2-(2-nitrooxyethoxy)ethoxy]acetyl]oxyacetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate is C[C@H]1CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)CCCO[N+](=O)[O-])C(=O)COC(=O)COCCOCCO[N+](=O)[O-].

What is the InChIKey of [(9R,10S,11S,13S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-[2-[2-[2-(2-nitrooxyethoxy)ethoxy]acetyl]oxyacetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate?

The InChIKey is UTSICIFWWHMPEU-IDDKKWJKSA-N. The full InChI is InChI=1S/C32H43FN2O15/c1-20-15-24-23-7-6-21-16-22(36)8-9-29(21,2)31(23,33)25(37)17-30(24,3)32(20,50-27(39)5-4-10-48-34(41)42)26(38)18-47-28(40)19-46-12-11-45-13-14-49-35(43)44/h8-9,16,20,23-25,37H,4-7,10-15,17-19H2,1-3H3/t20-,23?,24?,25-,29-,30-,31-,32-/m0/s1.

What are the key properties of [(9R,10S,11S,13S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-[2-[2-[2-(2-nitrooxyethoxy)ethoxy]acetyl]oxyacetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate?

[(9R,10S,11S,13S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-[2-[2-[2-(2-nitrooxyethoxy)ethoxy]acetyl]oxyacetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate has a molecular weight of 714.69 g/mol, XLogP of 2.23, 18 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(9R,10S,11S,13S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-[2-[2-[2-(2-nitrooxyethoxy)ethoxy]acetyl]oxyacetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate is sourced from PubChem (CID 44632893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).