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

C32H42F2N2O13 — CID 123198682

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

[(9R,10S,11S,13S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-[2-(4-nitrooxybutanoyloxy)acetyl]-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 6-nitrooxyhexanoate (PubChem CID 123198682) has the molecular formula C32H42F2N2O13 and a molecular weight of 700.68 g/mol. Its IUPAC name is [(9R,10S,11S,13S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-[2-(4-nitrooxybutanoyloxy)acetyl]-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 6-nitrooxyhexanoate.

Molecular Properties

• Compound Name: [(9R,10S,11S,13S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-[2-(4-nitrooxybutanoyloxy)acetyl]-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 6-nitrooxyhexanoate
• PubChem CID: 123198682
• Molecular Formula: C32H42F2N2O13
• Molecular Weight: 700.68 g/mol
• Exact Mass: 700.27
• IUPAC Name: [(9R,10S,11S,13S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-[2-(4-nitrooxybutanoyloxy)acetyl]-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 6-nitrooxyhexanoate
• 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)CCCCCO[N+](=O)[O-])C(=O)COC(=O)CCCO[N+](=O)[O-]
• InChI: InChI=1S/C32H42F2N2O13/c1-19-14-21-22-16-24(33)23-15-20(37)10-11-29(23,2)31(22,34)25(38)17-30(21,3)32(19,49-28(41)8-5-4-6-12-47-35(42)43)26(39)18-46-27(40)9-7-13-48-36(44)45/h10-11,19,21-22,25,38H,4-9,12-18H2,1-3H3/t19-,21?,22?,25+,29+,30+,31+,32+/m1/s1
• InChIKey: QVIUSDDNGNNGLW-FQTFOBAWSA-N
• XLogP: 4.05
• TPSA: 211.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.68
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
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 [(9R,10S,11S,13S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-[2-(4-nitrooxybutanoyloxy)acetyl]-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 6-nitrooxyhexanoate?

The IUPAC name of [(9R,10S,11S,13S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-[2-(4-nitrooxybutanoyloxy)acetyl]-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 6-nitrooxyhexanoate (CID 123198682) is [(9R,10S,11S,13S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-[2-(4-nitrooxybutanoyloxy)acetyl]-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 6-nitrooxyhexanoate.

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

The canonical SMILES for [(9R,10S,11S,13S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-[2-(4-nitrooxybutanoyloxy)acetyl]-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 6-nitrooxyhexanoate 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)CCCCCO[N+](=O)[O-])C(=O)COC(=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-(4-nitrooxybutanoyloxy)acetyl]-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 6-nitrooxyhexanoate?

The InChIKey is QVIUSDDNGNNGLW-FQTFOBAWSA-N. The full InChI is InChI=1S/C32H42F2N2O13/c1-19-14-21-22-16-24(33)23-15-20(37)10-11-29(23,2)31(22,34)25(38)17-30(21,3)32(19,49-28(41)8-5-4-6-12-47-35(42)43)26(39)18-46-27(40)9-7-13-48-36(44)45/h10-11,19,21-22,25,38H,4-9,12-18H2,1-3H3/t19-,21?,22?,25+,29+,30+,31+,32+/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-(4-nitrooxybutanoyloxy)acetyl]-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 6-nitrooxyhexanoate?

[(9R,10S,11S,13S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-[2-(4-nitrooxybutanoyloxy)acetyl]-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 6-nitrooxyhexanoate has a molecular weight of 700.68 g/mol, XLogP of 4.05, 16 rotatable bonds, 1 hydrogen bond donors, and 13 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-(4-nitrooxybutanoyloxy)acetyl]-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 6-nitrooxyhexanoate is sourced from PubChem (CID 123198682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).