2-[[2-[(9R,10S,11S,13S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylamino]ethyl 4-(nitrooxymethyl)benzoate

C32H37FN2O12 — CID 25151184

About 2-[[2-[(9R,10S,11S,13S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylamino]ethyl 4-(nitrooxymethyl)benzoate

2-[[2-[(9R,10S,11S,13S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylamino]ethyl 4-(nitrooxymethyl)benzoate (PubChem CID 25151184) has the molecular formula C32H37FN2O12 and a molecular weight of 660.65 g/mol. Its IUPAC name is 2-[[2-[(9R,10S,11S,13S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylamino]ethyl 4-(nitrooxymethyl)benzoate.

Molecular Properties

• Compound Name: 2-[[2-[(9R,10S,11S,13S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylamino]ethyl 4-(nitrooxymethyl)benzoate
• PubChem CID: 25151184
• Molecular Formula: C32H37FN2O12
• Molecular Weight: 660.65 g/mol
• Exact Mass: 660.23
• IUPAC Name: 2-[[2-[(9R,10S,11S,13S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylamino]ethyl 4-(nitrooxymethyl)benzoate
• SMILES: C[C@]12C=CC(=O)C=C1CCC1C3C[C@@H](O)[C@](O)(C(=O)COC(=O)NCCOC(=O)c4ccc(CO[N+](=O)[O-])cc4)[C@@]3(C)C[C@H](O)[C@@]12F
• InChI: InChI=1S/C32H37FN2O12/c1-29-10-9-21(36)13-20(29)7-8-22-23-14-24(37)32(42,30(23,2)15-25(38)31(22,29)33)26(39)17-46-28(41)34-11-12-45-27(40)19-5-3-18(4-6-19)16-47-35(43)44/h3-6,9-10,13,22-25,37-38,42H,7-8,11-12,14-17H2,1-2H3,(H,34,41)/t22?,23?,24-,25+,29+,30+,31+,32+/m1/s1
• InChIKey: SWFWBFFVMAYITQ-CCWBDLLFSA-N
• XLogP: 1.92
• TPSA: 211.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.65
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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 2-[[2-[(9R,10S,11S,13S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylamino]ethyl 4-(nitrooxymethyl)benzoate?

The IUPAC name of 2-[[2-[(9R,10S,11S,13S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylamino]ethyl 4-(nitrooxymethyl)benzoate (CID 25151184) is 2-[[2-[(9R,10S,11S,13S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylamino]ethyl 4-(nitrooxymethyl)benzoate.

What is the SMILES notation for 2-[[2-[(9R,10S,11S,13S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylamino]ethyl 4-(nitrooxymethyl)benzoate?

The canonical SMILES for 2-[[2-[(9R,10S,11S,13S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylamino]ethyl 4-(nitrooxymethyl)benzoate is C[C@]12C=CC(=O)C=C1CCC1C3C[C@@H](O)[C@](O)(C(=O)COC(=O)NCCOC(=O)c4ccc(CO[N+](=O)[O-])cc4)[C@@]3(C)C[C@H](O)[C@@]12F.

What is the InChIKey of 2-[[2-[(9R,10S,11S,13S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylamino]ethyl 4-(nitrooxymethyl)benzoate?

The InChIKey is SWFWBFFVMAYITQ-CCWBDLLFSA-N. The full InChI is InChI=1S/C32H37FN2O12/c1-29-10-9-21(36)13-20(29)7-8-22-23-14-24(37)32(42,30(23,2)15-25(38)31(22,29)33)26(39)17-46-28(41)34-11-12-45-27(40)19-5-3-18(4-6-19)16-47-35(43)44/h3-6,9-10,13,22-25,37-38,42H,7-8,11-12,14-17H2,1-2H3,(H,34,41)/t22?,23?,24-,25+,29+,30+,31+,32+/m1/s1.

What are the key properties of 2-[[2-[(9R,10S,11S,13S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylamino]ethyl 4-(nitrooxymethyl)benzoate?

2-[[2-[(9R,10S,11S,13S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylamino]ethyl 4-(nitrooxymethyl)benzoate has a molecular weight of 660.65 g/mol, XLogP of 1.92, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(9R,10S,11S,13S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylamino]ethyl 4-(nitrooxymethyl)benzoate is sourced from PubChem (CID 25151184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).