6-[[2-[(9R,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylamino]hexyl (4-nitrophenyl) carbonate

C36H45FN2O11 — CID 91474863

About 6-[[2-[(9R,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylamino]hexyl (4-nitrophenyl) carbonate

6-[[2-[(9R,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylamino]hexyl (4-nitrophenyl) carbonate (PubChem CID 91474863) has the molecular formula C36H45FN2O11 and a molecular weight of 700.76 g/mol. Its IUPAC name is 6-[[2-[(9R,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylamino]hexyl (4-nitrophenyl) carbonate.

Molecular Properties

• Compound Name: 6-[[2-[(9R,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylamino]hexyl (4-nitrophenyl) carbonate
• PubChem CID: 91474863
• Molecular Formula: C36H45FN2O11
• Molecular Weight: 700.76 g/mol
• Exact Mass: 700.30
• IUPAC Name: 6-[[2-[(9R,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylamino]hexyl (4-nitrophenyl) carbonate
• SMILES: C[C@@H]1CC2C3CC=C4CC(=O)C=CC4(C)[C@@]3(F)C(O)CC2(C)[C@@]1(O)C(=O)COC(=O)NCCCCCCOC(=O)Oc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C36H45FN2O11/c1-22-18-28-27-13-8-23-19-25(40)14-15-33(23,2)35(27,37)29(41)20-34(28,3)36(22,45)30(42)21-49-31(43)38-16-6-4-5-7-17-48-32(44)50-26-11-9-24(10-12-26)39(46)47/h8-12,14-15,22,27-29,41,45H,4-7,13,16-21H2,1-3H3,(H,38,43)/t22-,27?,28?,29?,33?,34?,35+,36+/m1/s1
• InChIKey: KLCNWACBDUHANU-XCXUSKHTSA-N
• XLogP: 5.31
• TPSA: 191.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	700.76
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	3
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'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[2-[(9R,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylamino]hexyl (4-nitrophenyl) carbonate?

The IUPAC name of 6-[[2-[(9R,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylamino]hexyl (4-nitrophenyl) carbonate (CID 91474863) is 6-[[2-[(9R,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylamino]hexyl (4-nitrophenyl) carbonate.

What is the SMILES notation for 6-[[2-[(9R,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylamino]hexyl (4-nitrophenyl) carbonate?

The canonical SMILES for 6-[[2-[(9R,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylamino]hexyl (4-nitrophenyl) carbonate is C[C@@H]1CC2C3CC=C4CC(=O)C=CC4(C)[C@@]3(F)C(O)CC2(C)[C@@]1(O)C(=O)COC(=O)NCCCCCCOC(=O)Oc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 6-[[2-[(9R,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylamino]hexyl (4-nitrophenyl) carbonate?

The InChIKey is KLCNWACBDUHANU-XCXUSKHTSA-N. The full InChI is InChI=1S/C36H45FN2O11/c1-22-18-28-27-13-8-23-19-25(40)14-15-33(23,2)35(27,37)29(41)20-34(28,3)36(22,45)30(42)21-49-31(43)38-16-6-4-5-7-17-48-32(44)50-26-11-9-24(10-12-26)39(46)47/h8-12,14-15,22,27-29,41,45H,4-7,13,16-21H2,1-3H3,(H,38,43)/t22-,27?,28?,29?,33?,34?,35+,36+/m1/s1.

What are the key properties of 6-[[2-[(9R,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylamino]hexyl (4-nitrophenyl) carbonate?

6-[[2-[(9R,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylamino]hexyl (4-nitrophenyl) carbonate has a molecular weight of 700.76 g/mol, XLogP of 5.31, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-[(9R,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylamino]hexyl (4-nitrophenyl) carbonate is sourced from PubChem (CID 91474863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).