[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-[2-[2-(6-nitrooxyhexanoylamino)acetyl]oxyacetyl]-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate

C33H45FN2O11 — CID 91411566

About [(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-[2-[2-(6-nitrooxyhexanoylamino)acetyl]oxyacetyl]-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate

[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-[2-[2-(6-nitrooxyhexanoylamino)acetyl]oxyacetyl]-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate (PubChem CID 91411566) has the molecular formula C33H45FN2O11 and a molecular weight of 664.72 g/mol. Its IUPAC name is [(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-[2-[2-(6-nitrooxyhexanoylamino)acetyl]oxyacetyl]-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate.

Molecular Properties

• Compound Name: [(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-[2-[2-(6-nitrooxyhexanoylamino)acetyl]oxyacetyl]-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
• PubChem CID: 91411566
• Molecular Formula: C33H45FN2O11
• Molecular Weight: 664.72 g/mol
• Exact Mass: 664.30
• IUPAC Name: [(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-[2-[2-(6-nitrooxyhexanoylamino)acetyl]oxyacetyl]-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
• SMILES: CCC(=O)O[C@]1(C(=O)COC(=O)CNC(=O)CCCCCO[N+](=O)[O-])[C@@H](C)C[C@H]2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
• InChI: InChI=1S/C33H45FN2O11/c1-5-28(41)47-33(26(39)19-45-29(42)18-35-27(40)9-7-6-8-14-46-36(43)44)20(2)15-24-23-11-10-21-16-22(37)12-13-30(21,3)32(23,34)25(38)17-31(24,33)4/h10,12-13,20,23-25,38H,5-9,11,14-19H2,1-4H3,(H,35,40)/t20-,23-,24-,25-,30-,31-,32-,33-/m0/s1
• InChIKey: DUAPQTOQHXHYSJ-WDZOYZPUSA-N
• XLogP: 3.29
• TPSA: 188.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.72
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	2
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 [(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-[2-[2-(6-nitrooxyhexanoylamino)acetyl]oxyacetyl]-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate?

The IUPAC name of [(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-[2-[2-(6-nitrooxyhexanoylamino)acetyl]oxyacetyl]-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate (CID 91411566) is [(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-[2-[2-(6-nitrooxyhexanoylamino)acetyl]oxyacetyl]-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate.

What is the SMILES notation for [(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-[2-[2-(6-nitrooxyhexanoylamino)acetyl]oxyacetyl]-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate?

The canonical SMILES for [(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-[2-[2-(6-nitrooxyhexanoylamino)acetyl]oxyacetyl]-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate is CCC(=O)O[C@]1(C(=O)COC(=O)CNC(=O)CCCCCO[N+](=O)[O-])[C@@H](C)C[C@H]2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C.

What is the InChIKey of [(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-[2-[2-(6-nitrooxyhexanoylamino)acetyl]oxyacetyl]-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate?

The InChIKey is DUAPQTOQHXHYSJ-WDZOYZPUSA-N. The full InChI is InChI=1S/C33H45FN2O11/c1-5-28(41)47-33(26(39)19-45-29(42)18-35-27(40)9-7-6-8-14-46-36(43)44)20(2)15-24-23-11-10-21-16-22(37)12-13-30(21,3)32(23,34)25(38)17-31(24,33)4/h10,12-13,20,23-25,38H,5-9,11,14-19H2,1-4H3,(H,35,40)/t20-,23-,24-,25-,30-,31-,32-,33-/m0/s1.

What are the key properties of [(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-[2-[2-(6-nitrooxyhexanoylamino)acetyl]oxyacetyl]-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate?

[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-[2-[2-(6-nitrooxyhexanoylamino)acetyl]oxyacetyl]-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate has a molecular weight of 664.72 g/mol, XLogP of 3.29, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-[2-[2-(6-nitrooxyhexanoylamino)acetyl]oxyacetyl]-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate is sourced from PubChem (CID 91411566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).