4-O-[2-[(6S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(2,3-dinitrooxypropyl) 2-aminobutanedioate;4-nitrooxybutanoic acid

C33H44F2N4O18 — CID 143936675

About 4-O-[2-[(6S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(2,3-dinitrooxypropyl) 2-aminobutanedioate;4-nitrooxybutanoic acid

4-O-[2-[(6S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(2,3-dinitrooxypropyl) 2-aminobutanedioate;4-nitrooxybutanoic acid (PubChem CID 143936675) has the molecular formula C33H44F2N4O18 and a molecular weight of 822.72 g/mol. Its IUPAC name is 4-O-[2-[(6S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(2,3-dinitrooxypropyl) 2-aminobutanedioate;4-nitrooxybutanoic acid.

Molecular Properties

• Compound Name: 4-O-[2-[(6S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(2,3-dinitrooxypropyl) 2-aminobutanedioate;4-nitrooxybutanoic acid
• PubChem CID: 143936675
• Molecular Formula: C33H44F2N4O18
• Molecular Weight: 822.72 g/mol
• Exact Mass: 822.26
• IUPAC Name: 4-O-[2-[(6S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(2,3-dinitrooxypropyl) 2-aminobutanedioate;4-nitrooxybutanoic acid
• SMILES: C[C@@H]1CC2C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@H]1C(=O)COC(=O)CC(N)C(=O)OCC(CO[N+](=O)[O-])O[N+](=O)[O-].O=C(O)CCCO[N+](=O)[O-]
• InChI: InChI=1S/C29H37F2N3O13.C4H7NO5/c1-14-6-17-18-8-20(30)19-7-15(35)4-5-28(19,3)29(18,31)23(37)10-27(17,2)25(14)22(36)13-44-24(38)9-21(32)26(39)45-11-16(47-34(42)43)12-46-33(40)41;6-4(7)2-1-3-10-5(8)9/h4-5,7,14,16-18,20-21,23,25,37H,6,8-13,32H2,1-3H3;1-3H2,(H,6,7)/t14-,16?,17?,18?,20+,21?,23+,25-,27+,28+,29+;/m1./s1
• InChIKey: YSSVKIRNQLMQSL-DNGGNRJASA-N
• XLogP: 1.38
• TPSA: 327.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.72
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

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 4-O-[2-[(6S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(2,3-dinitrooxypropyl) 2-aminobutanedioate;4-nitrooxybutanoic acid?

The IUPAC name of 4-O-[2-[(6S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(2,3-dinitrooxypropyl) 2-aminobutanedioate;4-nitrooxybutanoic acid (CID 143936675) is 4-O-[2-[(6S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(2,3-dinitrooxypropyl) 2-aminobutanedioate;4-nitrooxybutanoic acid.

What is the SMILES notation for 4-O-[2-[(6S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(2,3-dinitrooxypropyl) 2-aminobutanedioate;4-nitrooxybutanoic acid?

The canonical SMILES for 4-O-[2-[(6S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(2,3-dinitrooxypropyl) 2-aminobutanedioate;4-nitrooxybutanoic acid is C[C@@H]1CC2C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@H]1C(=O)COC(=O)CC(N)C(=O)OCC(CO[N+](=O)[O-])O[N+](=O)[O-].O=C(O)CCCO[N+](=O)[O-].

What is the InChIKey of 4-O-[2-[(6S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(2,3-dinitrooxypropyl) 2-aminobutanedioate;4-nitrooxybutanoic acid?

The InChIKey is YSSVKIRNQLMQSL-DNGGNRJASA-N. The full InChI is InChI=1S/C29H37F2N3O13.C4H7NO5/c1-14-6-17-18-8-20(30)19-7-15(35)4-5-28(19,3)29(18,31)23(37)10-27(17,2)25(14)22(36)13-44-24(38)9-21(32)26(39)45-11-16(47-34(42)43)12-46-33(40)41;6-4(7)2-1-3-10-5(8)9/h4-5,7,14,16-18,20-21,23,25,37H,6,8-13,32H2,1-3H3;1-3H2,(H,6,7)/t14-,16?,17?,18?,20+,21?,23+,25-,27+,28+,29+;/m1./s1.

What are the key properties of 4-O-[2-[(6S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(2,3-dinitrooxypropyl) 2-aminobutanedioate;4-nitrooxybutanoic acid?

4-O-[2-[(6S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(2,3-dinitrooxypropyl) 2-aminobutanedioate;4-nitrooxybutanoic acid has a molecular weight of 822.72 g/mol, XLogP of 1.38, 18 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[2-[(6S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(2,3-dinitrooxypropyl) 2-aminobutanedioate;4-nitrooxybutanoic acid is sourced from PubChem (CID 143936675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).