4-[2-[(9R,10S,11S,13S,16R,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-(6-nitrooxyhexanoylamino)-4-oxobutanoic acid

C36H48FN3O16 — CID 123214607

About 4-[2-[(9R,10S,11S,13S,16R,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-(6-nitrooxyhexanoylamino)-4-oxobutanoic acid

4-[2-[(9R,10S,11S,13S,16R,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-(6-nitrooxyhexanoylamino)-4-oxobutanoic acid (PubChem CID 123214607) has the molecular formula C36H48FN3O16 and a molecular weight of 797.78 g/mol. Its IUPAC name is 4-[2-[(9R,10S,11S,13S,16R,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-(6-nitrooxyhexanoylamino)-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[2-[(9R,10S,11S,13S,16R,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-(6-nitrooxyhexanoylamino)-4-oxobutanoic acid
• PubChem CID: 123214607
• Molecular Formula: C36H48FN3O16
• Molecular Weight: 797.78 g/mol
• Exact Mass: 797.30
• IUPAC Name: 4-[2-[(9R,10S,11S,13S,16R,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-(6-nitrooxyhexanoylamino)-4-oxobutanoic acid
• SMILES: C[C@@H]1CC2C3CC=C4CC(=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)CC(NC(=O)CCCCCO[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C36H48FN3O16/c1-21-16-25-24-11-10-22-17-23(41)12-13-33(22,2)35(24,37)27(42)19-34(25,3)36(21,56-30(45)9-7-15-55-40(51)52)28(43)20-53-31(46)18-26(32(47)48)38-29(44)8-5-4-6-14-54-39(49)50/h10,12-13,21,24-27,42H,4-9,11,14-20H2,1-3H3,(H,38,44)(H,47,48)/t21-,24?,25?,26?,27+,33+,34+,35+,36+/m1/s1
• InChIKey: DIYIWHMYNOMTGG-NTPCNWTFSA-N
• XLogP: 2.71
• TPSA: 278.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.78
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(9R,10S,11S,13S,16R,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-(6-nitrooxyhexanoylamino)-4-oxobutanoic acid?

The IUPAC name of 4-[2-[(9R,10S,11S,13S,16R,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-(6-nitrooxyhexanoylamino)-4-oxobutanoic acid (CID 123214607) is 4-[2-[(9R,10S,11S,13S,16R,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-(6-nitrooxyhexanoylamino)-4-oxobutanoic acid.

What is the SMILES notation for 4-[2-[(9R,10S,11S,13S,16R,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-(6-nitrooxyhexanoylamino)-4-oxobutanoic acid?

The canonical SMILES for 4-[2-[(9R,10S,11S,13S,16R,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-(6-nitrooxyhexanoylamino)-4-oxobutanoic acid is C[C@@H]1CC2C3CC=C4CC(=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)CC(NC(=O)CCCCCO[N+](=O)[O-])C(=O)O.

What is the InChIKey of 4-[2-[(9R,10S,11S,13S,16R,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-(6-nitrooxyhexanoylamino)-4-oxobutanoic acid?

The InChIKey is DIYIWHMYNOMTGG-NTPCNWTFSA-N. The full InChI is InChI=1S/C36H48FN3O16/c1-21-16-25-24-11-10-22-17-23(41)12-13-33(22,2)35(24,37)27(42)19-34(25,3)36(21,56-30(45)9-7-15-55-40(51)52)28(43)20-53-31(46)18-26(32(47)48)38-29(44)8-5-4-6-14-54-39(49)50/h10,12-13,21,24-27,42H,4-9,11,14-20H2,1-3H3,(H,38,44)(H,47,48)/t21-,24?,25?,26?,27+,33+,34+,35+,36+/m1/s1.

What are the key properties of 4-[2-[(9R,10S,11S,13S,16R,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-(6-nitrooxyhexanoylamino)-4-oxobutanoic acid?

4-[2-[(9R,10S,11S,13S,16R,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-(6-nitrooxyhexanoylamino)-4-oxobutanoic acid has a molecular weight of 797.78 g/mol, XLogP of 2.71, 20 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(9R,10S,11S,13S,16R,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-(6-nitrooxyhexanoylamino)-4-oxobutanoic acid is sourced from PubChem (CID 123214607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).