[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[4-(3-nitrooxypropyl)benzoyl]amino]acetate

C33H39FN2O11 — CID 90762246

About [2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[4-(3-nitrooxypropyl)benzoyl]amino]acetate

[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[4-(3-nitrooxypropyl)benzoyl]amino]acetate (PubChem CID 90762246) has the molecular formula C33H39FN2O11 and a molecular weight of 658.68 g/mol. Its IUPAC name is [2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[4-(3-nitrooxypropyl)benzoyl]amino]acetate.

Molecular Properties

• Compound Name: [2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[4-(3-nitrooxypropyl)benzoyl]amino]acetate
• PubChem CID: 90762246
• Molecular Formula: C33H39FN2O11
• Molecular Weight: 658.68 g/mol
• Exact Mass: 658.25
• IUPAC Name: [2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[4-(3-nitrooxypropyl)benzoyl]amino]acetate
• SMILES: C[C@]12C=CC(=O)CC1=CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)COC(=O)CNC(=O)c4ccc(CCCO[N+](=O)[O-])cc4)[C@@]3(C)C[C@H](O)[C@@]12F
• InChI: InChI=1S/C33H39FN2O11/c1-30-12-11-22(37)14-21(30)9-10-23-24-15-25(38)33(43,31(24,2)16-26(39)32(23,30)34)27(40)18-46-28(41)17-35-29(42)20-7-5-19(6-8-20)4-3-13-47-36(44)45/h5-9,11-12,23-26,38-39,43H,3-4,10,13-18H2,1-2H3,(H,35,42)/t23-,24-,25+,26-,30-,31-,32-,33-/m0/s1
• InChIKey: FTQSFLKNSAQSFW-HMTMNXNXSA-N
• XLogP: 1.74
• TPSA: 202.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.68
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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 [2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[4-(3-nitrooxypropyl)benzoyl]amino]acetate?

The IUPAC name of [2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[4-(3-nitrooxypropyl)benzoyl]amino]acetate (CID 90762246) is [2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[4-(3-nitrooxypropyl)benzoyl]amino]acetate.

What is the SMILES notation for [2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[4-(3-nitrooxypropyl)benzoyl]amino]acetate?

The canonical SMILES for [2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[4-(3-nitrooxypropyl)benzoyl]amino]acetate is C[C@]12C=CC(=O)CC1=CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)COC(=O)CNC(=O)c4ccc(CCCO[N+](=O)[O-])cc4)[C@@]3(C)C[C@H](O)[C@@]12F.

What is the InChIKey of [2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[4-(3-nitrooxypropyl)benzoyl]amino]acetate?

The InChIKey is FTQSFLKNSAQSFW-HMTMNXNXSA-N. The full InChI is InChI=1S/C33H39FN2O11/c1-30-12-11-22(37)14-21(30)9-10-23-24-15-25(38)33(43,31(24,2)16-26(39)32(23,30)34)27(40)18-46-28(41)17-35-29(42)20-7-5-19(6-8-20)4-3-13-47-36(44)45/h5-9,11-12,23-26,38-39,43H,3-4,10,13-18H2,1-2H3,(H,35,42)/t23-,24-,25+,26-,30-,31-,32-,33-/m0/s1.

What are the key properties of [2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[4-(3-nitrooxypropyl)benzoyl]amino]acetate?

[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[4-(3-nitrooxypropyl)benzoyl]amino]acetate has a molecular weight of 658.68 g/mol, XLogP of 1.74, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[4-(3-nitrooxypropyl)benzoyl]amino]acetate is sourced from PubChem (CID 90762246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).