5,6-dinitrooxyhexyl 4-[2-[(9R,10S,11S,13S,16R,17S)-9-fluoro-11,16-dihydroxy-10,13-dimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxy-3-methoxybenzoate

C40H48FN3O21 — CID 44632642

About 5,6-dinitrooxyhexyl 4-[2-[(9R,10S,11S,13S,16R,17S)-9-fluoro-11,16-dihydroxy-10,13-dimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxy-3-methoxybenzoate

5,6-dinitrooxyhexyl 4-[2-[(9R,10S,11S,13S,16R,17S)-9-fluoro-11,16-dihydroxy-10,13-dimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxy-3-methoxybenzoate (PubChem CID 44632642) has the molecular formula C40H48FN3O21 and a molecular weight of 925.82 g/mol. Its IUPAC name is 5,6-dinitrooxyhexyl 4-[2-[(9R,10S,11S,13S,16R,17S)-9-fluoro-11,16-dihydroxy-10,13-dimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxy-3-methoxybenzoate.

Molecular Properties

• Compound Name: 5,6-dinitrooxyhexyl 4-[2-[(9R,10S,11S,13S,16R,17S)-9-fluoro-11,16-dihydroxy-10,13-dimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxy-3-methoxybenzoate
• PubChem CID: 44632642
• Molecular Formula: C40H48FN3O21
• Molecular Weight: 925.82 g/mol
• Exact Mass: 925.28
• IUPAC Name: 5,6-dinitrooxyhexyl 4-[2-[(9R,10S,11S,13S,16R,17S)-9-fluoro-11,16-dihydroxy-10,13-dimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxy-3-methoxybenzoate
• SMILES: COc1cc(C(=O)OCCCCC(CO[N+](=O)[O-])O[N+](=O)[O-])ccc1OC(=O)OCC(=O)[C@@]1(OC(=O)CCCO[N+](=O)[O-])[C@H](O)CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
• InChI: InChI=1S/C40H48FN3O21/c1-37-14-13-25(45)18-24(37)10-11-27-28-19-31(46)40(38(28,2)20-32(47)39(27,37)41,64-34(49)8-6-16-61-42(52)53)33(48)22-60-36(51)63-29-12-9-23(17-30(29)58-3)35(50)59-15-5-4-7-26(65-44(56)57)21-62-43(54)55/h9,12-14,17-18,26-28,31-32,46-47H,4-8,10-11,15-16,19-22H2,1-3H3/t26?,27?,28?,31-,32+,37+,38+,39+,40+/m1/s1
• InChIKey: HZBWXRNBIURINK-ZFWKLBGGSA-N
• XLogP: 3.50
• TPSA: 329.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 22
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	925.82
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 5,6-dinitrooxyhexyl 4-[2-[(9R,10S,11S,13S,16R,17S)-9-fluoro-11,16-dihydroxy-10,13-dimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxy-3-methoxybenzoate?

The IUPAC name of 5,6-dinitrooxyhexyl 4-[2-[(9R,10S,11S,13S,16R,17S)-9-fluoro-11,16-dihydroxy-10,13-dimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxy-3-methoxybenzoate (CID 44632642) is 5,6-dinitrooxyhexyl 4-[2-[(9R,10S,11S,13S,16R,17S)-9-fluoro-11,16-dihydroxy-10,13-dimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxy-3-methoxybenzoate.

What is the SMILES notation for 5,6-dinitrooxyhexyl 4-[2-[(9R,10S,11S,13S,16R,17S)-9-fluoro-11,16-dihydroxy-10,13-dimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxy-3-methoxybenzoate?

The canonical SMILES for 5,6-dinitrooxyhexyl 4-[2-[(9R,10S,11S,13S,16R,17S)-9-fluoro-11,16-dihydroxy-10,13-dimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxy-3-methoxybenzoate is COc1cc(C(=O)OCCCCC(CO[N+](=O)[O-])O[N+](=O)[O-])ccc1OC(=O)OCC(=O)[C@@]1(OC(=O)CCCO[N+](=O)[O-])[C@H](O)CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C.

What is the InChIKey of 5,6-dinitrooxyhexyl 4-[2-[(9R,10S,11S,13S,16R,17S)-9-fluoro-11,16-dihydroxy-10,13-dimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxy-3-methoxybenzoate?

The InChIKey is HZBWXRNBIURINK-ZFWKLBGGSA-N. The full InChI is InChI=1S/C40H48FN3O21/c1-37-14-13-25(45)18-24(37)10-11-27-28-19-31(46)40(38(28,2)20-32(47)39(27,37)41,64-34(49)8-6-16-61-42(52)53)33(48)22-60-36(51)63-29-12-9-23(17-30(29)58-3)35(50)59-15-5-4-7-26(65-44(56)57)21-62-43(54)55/h9,12-14,17-18,26-28,31-32,46-47H,4-8,10-11,15-16,19-22H2,1-3H3/t26?,27?,28?,31-,32+,37+,38+,39+,40+/m1/s1.

What are the key properties of 5,6-dinitrooxyhexyl 4-[2-[(9R,10S,11S,13S,16R,17S)-9-fluoro-11,16-dihydroxy-10,13-dimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxy-3-methoxybenzoate?

5,6-dinitrooxyhexyl 4-[2-[(9R,10S,11S,13S,16R,17S)-9-fluoro-11,16-dihydroxy-10,13-dimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxy-3-methoxybenzoate has a molecular weight of 925.82 g/mol, XLogP of 3.50, 22 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 5,6-dinitrooxyhexyl 4-[2-[(9R,10S,11S,13S,16R,17S)-9-fluoro-11,16-dihydroxy-10,13-dimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxy-3-methoxybenzoate is sourced from PubChem (CID 44632642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).