[2-amino-3-[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-oxoethoxy]-3-oxopropyl] 4-(3-nitrooxypropyl)benzoate

C34H41FN2O12 — CID 59483640

About [2-amino-3-[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-oxoethoxy]-3-oxopropyl] 4-(3-nitrooxypropyl)benzoate

[2-amino-3-[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-oxoethoxy]-3-oxopropyl] 4-(3-nitrooxypropyl)benzoate (PubChem CID 59483640) has the molecular formula C34H41FN2O12 and a molecular weight of 688.70 g/mol. Its IUPAC name is [2-amino-3-[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-oxoethoxy]-3-oxopropyl] 4-(3-nitrooxypropyl)benzoate.

Molecular Properties

• Compound Name: [2-amino-3-[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-oxoethoxy]-3-oxopropyl] 4-(3-nitrooxypropyl)benzoate
• PubChem CID: 59483640
• Molecular Formula: C34H41FN2O12
• Molecular Weight: 688.70 g/mol
• Exact Mass: 688.26
• IUPAC Name: [2-amino-3-[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-oxoethoxy]-3-oxopropyl] 4-(3-nitrooxypropyl)benzoate
• SMILES: C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)COC(=O)C(N)COC(=O)c4ccc(CCCO[N+](=O)[O-])cc4)[C@@]3(C)C[C@H](O)[C@@]12F
• InChI: InChI=1S/C34H41FN2O12/c1-31-12-11-22(38)14-21(31)9-10-23-24-15-26(39)34(44,32(24,2)16-27(40)33(23,31)35)28(41)18-48-30(43)25(36)17-47-29(42)20-7-5-19(6-8-20)4-3-13-49-37(45)46/h5-8,11-12,14,23-27,39-40,44H,3-4,9-10,13,15-18,36H2,1-2H3/t23-,24-,25?,26+,27-,31-,32-,33-,34-/m0/s1
• InChIKey: JEPRKVLNDMGQMS-BESOPJPCSA-N
• XLogP: 1.50
• TPSA: 225.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.70
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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-amino-3-[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-oxoethoxy]-3-oxopropyl] 4-(3-nitrooxypropyl)benzoate?

The IUPAC name of [2-amino-3-[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-oxoethoxy]-3-oxopropyl] 4-(3-nitrooxypropyl)benzoate (CID 59483640) is [2-amino-3-[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-oxoethoxy]-3-oxopropyl] 4-(3-nitrooxypropyl)benzoate.

What is the SMILES notation for [2-amino-3-[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-oxoethoxy]-3-oxopropyl] 4-(3-nitrooxypropyl)benzoate?

The canonical SMILES for [2-amino-3-[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-oxoethoxy]-3-oxopropyl] 4-(3-nitrooxypropyl)benzoate is C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)COC(=O)C(N)COC(=O)c4ccc(CCCO[N+](=O)[O-])cc4)[C@@]3(C)C[C@H](O)[C@@]12F.

What is the InChIKey of [2-amino-3-[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-oxoethoxy]-3-oxopropyl] 4-(3-nitrooxypropyl)benzoate?

The InChIKey is JEPRKVLNDMGQMS-BESOPJPCSA-N. The full InChI is InChI=1S/C34H41FN2O12/c1-31-12-11-22(38)14-21(31)9-10-23-24-15-26(39)34(44,32(24,2)16-27(40)33(23,31)35)28(41)18-48-30(43)25(36)17-47-29(42)20-7-5-19(6-8-20)4-3-13-49-37(45)46/h5-8,11-12,14,23-27,39-40,44H,3-4,9-10,13,15-18,36H2,1-2H3/t23-,24-,25?,26+,27-,31-,32-,33-,34-/m0/s1.

What are the key properties of [2-amino-3-[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-oxoethoxy]-3-oxopropyl] 4-(3-nitrooxypropyl)benzoate?

[2-amino-3-[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-oxoethoxy]-3-oxopropyl] 4-(3-nitrooxypropyl)benzoate has a molecular weight of 688.70 g/mol, XLogP of 1.50, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-3-[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-oxoethoxy]-3-oxopropyl] 4-(3-nitrooxypropyl)benzoate is sourced from PubChem (CID 59483640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).