[2-[(8S,9R,10S,11S,13S,14S,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-oxoethyl] 3-hydroxy-2-[[4-(nitrooxymethyl)benzoyl]amino]propanoate

C32H37FN2O12 — CID 59483685

About [2-[(8S,9R,10S,11S,13S,14S,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-oxoethyl] 3-hydroxy-2-[[4-(nitrooxymethyl)benzoyl]amino]propanoate

[2-[(8S,9R,10S,11S,13S,14S,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-oxoethyl] 3-hydroxy-2-[[4-(nitrooxymethyl)benzoyl]amino]propanoate (PubChem CID 59483685) has the molecular formula C32H37FN2O12 and a molecular weight of 660.65 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-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-hydroxy-2-[[4-(nitrooxymethyl)benzoyl]amino]propanoate.

Molecular Properties

• Compound Name: [2-[(8S,9R,10S,11S,13S,14S,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-oxoethyl] 3-hydroxy-2-[[4-(nitrooxymethyl)benzoyl]amino]propanoate
• PubChem CID: 59483685
• Molecular Formula: C32H37FN2O12
• Molecular Weight: 660.65 g/mol
• Exact Mass: 660.23
• IUPAC Name: [2-[(8S,9R,10S,11S,13S,14S,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-oxoethyl] 3-hydroxy-2-[[4-(nitrooxymethyl)benzoyl]amino]propanoate
• SMILES: C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)COC(=O)C(CO)NC(=O)c4ccc(CO[N+](=O)[O-])cc4)[C@@]3(C)C[C@H](O)[C@@]12F
• InChI: InChI=1S/C32H37FN2O12/c1-29-10-9-20(37)11-19(29)7-8-21-22-12-24(38)32(43,30(22,2)13-25(39)31(21,29)33)26(40)16-46-28(42)23(14-36)34-27(41)18-5-3-17(4-6-18)15-47-35(44)45/h3-6,9-11,21-25,36,38-39,43H,7-8,12-16H2,1-2H3,(H,34,41)/t21-,22-,23?,24+,25-,29-,30-,31-,32-/m0/s1
• InChIKey: FQIJXMDOAKQKRN-PHTPWKFBSA-N
• XLogP: 0.67
• TPSA: 222.83 Ų
• H-Bond Donors: 5
• 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	0.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-hydroxy-2-[[4-(nitrooxymethyl)benzoyl]amino]propanoate?

The IUPAC name of [2-[(8S,9R,10S,11S,13S,14S,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-oxoethyl] 3-hydroxy-2-[[4-(nitrooxymethyl)benzoyl]amino]propanoate (CID 59483685) is [2-[(8S,9R,10S,11S,13S,14S,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-oxoethyl] 3-hydroxy-2-[[4-(nitrooxymethyl)benzoyl]amino]propanoate.

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-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-hydroxy-2-[[4-(nitrooxymethyl)benzoyl]amino]propanoate?

The canonical SMILES for [2-[(8S,9R,10S,11S,13S,14S,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-oxoethyl] 3-hydroxy-2-[[4-(nitrooxymethyl)benzoyl]amino]propanoate is C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)COC(=O)C(CO)NC(=O)c4ccc(CO[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-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-hydroxy-2-[[4-(nitrooxymethyl)benzoyl]amino]propanoate?

The InChIKey is FQIJXMDOAKQKRN-PHTPWKFBSA-N. The full InChI is InChI=1S/C32H37FN2O12/c1-29-10-9-20(37)11-19(29)7-8-21-22-12-24(38)32(43,30(22,2)13-25(39)31(21,29)33)26(40)16-46-28(42)23(14-36)34-27(41)18-5-3-17(4-6-18)15-47-35(44)45/h3-6,9-11,21-25,36,38-39,43H,7-8,12-16H2,1-2H3,(H,34,41)/t21-,22-,23?,24+,25-,29-,30-,31-,32-/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-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-hydroxy-2-[[4-(nitrooxymethyl)benzoyl]amino]propanoate?

[2-[(8S,9R,10S,11S,13S,14S,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-oxoethyl] 3-hydroxy-2-[[4-(nitrooxymethyl)benzoyl]amino]propanoate has a molecular weight of 660.65 g/mol, XLogP of 0.67, 10 rotatable bonds, 5 hydrogen bond donors, and 12 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-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-hydroxy-2-[[4-(nitrooxymethyl)benzoyl]amino]propanoate is sourced from PubChem (CID 59483685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).