[(9R,10S,11S,13S,16S,17R)-17-[2-[4-[(2S)-2-acetamido-3-(4-nitrooxybutoxy)-3-oxopropyl]phenoxy]carbonyloxyacetyl]-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate

C42H52FN3O17 — CID 123458865

About [(9R,10S,11S,13S,16S,17R)-17-[2-[4-[(2S)-2-acetamido-3-(4-nitrooxybutoxy)-3-oxopropyl]phenoxy]carbonyloxyacetyl]-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate

[(9R,10S,11S,13S,16S,17R)-17-[2-[4-[(2S)-2-acetamido-3-(4-nitrooxybutoxy)-3-oxopropyl]phenoxy]carbonyloxyacetyl]-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate (PubChem CID 123458865) has the molecular formula C42H52FN3O17 and a molecular weight of 889.88 g/mol. Its IUPAC name is [(9R,10S,11S,13S,16S,17R)-17-[2-[4-[(2S)-2-acetamido-3-(4-nitrooxybutoxy)-3-oxopropyl]phenoxy]carbonyloxyacetyl]-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate.

Molecular Properties

• Compound Name: [(9R,10S,11S,13S,16S,17R)-17-[2-[4-[(2S)-2-acetamido-3-(4-nitrooxybutoxy)-3-oxopropyl]phenoxy]carbonyloxyacetyl]-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate
• PubChem CID: 123458865
• Molecular Formula: C42H52FN3O17
• Molecular Weight: 889.88 g/mol
• Exact Mass: 889.33
• IUPAC Name: [(9R,10S,11S,13S,16S,17R)-17-[2-[4-[(2S)-2-acetamido-3-(4-nitrooxybutoxy)-3-oxopropyl]phenoxy]carbonyloxyacetyl]-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate
• SMILES: CC(=O)N[C@@H](Cc1ccc(OC(=O)OCC(=O)[C@@]2(OC(=O)CCCO[N+](=O)[O-])[C@@H](C)CC3C4CC=C5CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@@]32C)cc1)C(=O)OCCCCO[N+](=O)[O-]
• InChI: InChI=1S/C42H52FN3O17/c1-25-20-32-31-14-11-28-22-29(48)15-16-39(28,3)41(31,43)34(49)23-40(32,4)42(25,63-36(51)8-7-19-61-46(56)57)35(50)24-59-38(53)62-30-12-9-27(10-13-30)21-33(44-26(2)47)37(52)58-17-5-6-18-60-45(54)55/h9-13,15-16,25,31-34,49H,5-8,14,17-24H2,1-4H3,(H,44,47)/t25-,31?,32?,33-,34-,39-,40-,41-,42-/m0/s1
• InChIKey: RUPFMIFAFJCVMG-NVYLTMFTSA-N
• XLogP: 4.24
• TPSA: 276.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	889.88
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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'}

Frequently Asked Questions

What is the IUPAC name of [(9R,10S,11S,13S,16S,17R)-17-[2-[4-[(2S)-2-acetamido-3-(4-nitrooxybutoxy)-3-oxopropyl]phenoxy]carbonyloxyacetyl]-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate?

The IUPAC name of [(9R,10S,11S,13S,16S,17R)-17-[2-[4-[(2S)-2-acetamido-3-(4-nitrooxybutoxy)-3-oxopropyl]phenoxy]carbonyloxyacetyl]-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate (CID 123458865) is [(9R,10S,11S,13S,16S,17R)-17-[2-[4-[(2S)-2-acetamido-3-(4-nitrooxybutoxy)-3-oxopropyl]phenoxy]carbonyloxyacetyl]-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate.

What is the SMILES notation for [(9R,10S,11S,13S,16S,17R)-17-[2-[4-[(2S)-2-acetamido-3-(4-nitrooxybutoxy)-3-oxopropyl]phenoxy]carbonyloxyacetyl]-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate?

The canonical SMILES for [(9R,10S,11S,13S,16S,17R)-17-[2-[4-[(2S)-2-acetamido-3-(4-nitrooxybutoxy)-3-oxopropyl]phenoxy]carbonyloxyacetyl]-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate is CC(=O)N[C@@H](Cc1ccc(OC(=O)OCC(=O)[C@@]2(OC(=O)CCCO[N+](=O)[O-])[C@@H](C)CC3C4CC=C5CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@@]32C)cc1)C(=O)OCCCCO[N+](=O)[O-].

What is the InChIKey of [(9R,10S,11S,13S,16S,17R)-17-[2-[4-[(2S)-2-acetamido-3-(4-nitrooxybutoxy)-3-oxopropyl]phenoxy]carbonyloxyacetyl]-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate?

The InChIKey is RUPFMIFAFJCVMG-NVYLTMFTSA-N. The full InChI is InChI=1S/C42H52FN3O17/c1-25-20-32-31-14-11-28-22-29(48)15-16-39(28,3)41(31,43)34(49)23-40(32,4)42(25,63-36(51)8-7-19-61-46(56)57)35(50)24-59-38(53)62-30-12-9-27(10-13-30)21-33(44-26(2)47)37(52)58-17-5-6-18-60-45(54)55/h9-13,15-16,25,31-34,49H,5-8,14,17-24H2,1-4H3,(H,44,47)/t25-,31?,32?,33-,34-,39-,40-,41-,42-/m0/s1.

What are the key properties of [(9R,10S,11S,13S,16S,17R)-17-[2-[4-[(2S)-2-acetamido-3-(4-nitrooxybutoxy)-3-oxopropyl]phenoxy]carbonyloxyacetyl]-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate?

[(9R,10S,11S,13S,16S,17R)-17-[2-[4-[(2S)-2-acetamido-3-(4-nitrooxybutoxy)-3-oxopropyl]phenoxy]carbonyloxyacetyl]-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate has a molecular weight of 889.88 g/mol, XLogP of 4.24, 20 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(9R,10S,11S,13S,16S,17R)-17-[2-[4-[(2S)-2-acetamido-3-(4-nitrooxybutoxy)-3-oxopropyl]phenoxy]carbonyloxyacetyl]-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate is sourced from PubChem (CID 123458865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).