[(9R,10S,11S,13S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-[2-[3-(4-nitrooxybutanoylamino)propanoyloxy]acetyl]-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate

C33H43F2N3O14 — CID 123328208

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

[(9R,10S,11S,13S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-[2-[3-(4-nitrooxybutanoylamino)propanoyloxy]acetyl]-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate (PubChem CID 123328208) has the molecular formula C33H43F2N3O14 and a molecular weight of 743.71 g/mol. Its IUPAC name is [(9R,10S,11S,13S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-[2-[3-(4-nitrooxybutanoylamino)propanoyloxy]acetyl]-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate.

Molecular Properties

• Compound Name: [(9R,10S,11S,13S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-[2-[3-(4-nitrooxybutanoylamino)propanoyloxy]acetyl]-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate
• PubChem CID: 123328208
• Molecular Formula: C33H43F2N3O14
• Molecular Weight: 743.71 g/mol
• Exact Mass: 743.27
• IUPAC Name: [(9R,10S,11S,13S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-[2-[3-(4-nitrooxybutanoylamino)propanoyloxy]acetyl]-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate
• SMILES: C[C@@H]1CC2C3CC(F)=C4CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)CCCO[N+](=O)[O-])C(=O)COC(=O)CCNC(=O)CCCO[N+](=O)[O-]
• InChI: InChI=1S/C33H43F2N3O14/c1-19-14-21-22-16-24(34)23-15-20(39)8-10-30(23,2)32(22,35)25(40)17-31(21,3)33(19,52-29(44)7-5-13-51-38(47)48)26(41)18-49-28(43)9-11-36-27(42)6-4-12-50-37(45)46/h8,10,19,21-22,25,40H,4-7,9,11-18H2,1-3H3,(H,36,42)/t19-,21?,22?,25+,30+,31+,32+,33+/m1/s1
• InChIKey: UIEXYPMTWXZCMR-BQWPCZQUSA-N
• XLogP: 2.78
• TPSA: 240.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.71
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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 [(9R,10S,11S,13S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-[2-[3-(4-nitrooxybutanoylamino)propanoyloxy]acetyl]-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate?

The IUPAC name of [(9R,10S,11S,13S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-[2-[3-(4-nitrooxybutanoylamino)propanoyloxy]acetyl]-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate (CID 123328208) is [(9R,10S,11S,13S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-[2-[3-(4-nitrooxybutanoylamino)propanoyloxy]acetyl]-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate.

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

The canonical SMILES for [(9R,10S,11S,13S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-[2-[3-(4-nitrooxybutanoylamino)propanoyloxy]acetyl]-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate is C[C@@H]1CC2C3CC(F)=C4CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)CCCO[N+](=O)[O-])C(=O)COC(=O)CCNC(=O)CCCO[N+](=O)[O-].

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

The InChIKey is UIEXYPMTWXZCMR-BQWPCZQUSA-N. The full InChI is InChI=1S/C33H43F2N3O14/c1-19-14-21-22-16-24(34)23-15-20(39)8-10-30(23,2)32(22,35)25(40)17-31(21,3)33(19,52-29(44)7-5-13-51-38(47)48)26(41)18-49-28(43)9-11-36-27(42)6-4-12-50-37(45)46/h8,10,19,21-22,25,40H,4-7,9,11-18H2,1-3H3,(H,36,42)/t19-,21?,22?,25+,30+,31+,32+,33+/m1/s1.

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

[(9R,10S,11S,13S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-[2-[3-(4-nitrooxybutanoylamino)propanoyloxy]acetyl]-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate has a molecular weight of 743.71 g/mol, XLogP of 2.78, 17 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(9R,10S,11S,13S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-[2-[3-(4-nitrooxybutanoylamino)propanoyloxy]acetyl]-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate is sourced from PubChem (CID 123328208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).