5-[[2-[[[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]carbonylamino]methyl]phenyl]diazenyl]-2-hydroxybenzoic acid;2-hydroxy-5-[[2-[3-[[4-(5-methyl-3-phenyl-4,5-dihydro-1,2-oxazol-4-yl)phenyl]sulfonylamino]-3-oxopropyl]phenyl]diazenyl]benzoic acid

C68H67N7O16S — CID 158414886

About 5-[[2-[[[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]carbonylamino]methyl]phenyl]diazenyl]-2-hydroxybenzoic acid;2-hydroxy-5-[[2-[3-[[4-(5-methyl-3-phenyl-4,5-dihydro-1,2-oxazol-4-yl)phenyl]sulfonylamino]-3-oxopropyl]phenyl]diazenyl]benzoic acid

5-[[2-[[[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]carbonylamino]methyl]phenyl]diazenyl]-2-hydroxybenzoic acid;2-hydroxy-5-[[2-[3-[[4-(5-methyl-3-phenyl-4,5-dihydro-1,2-oxazol-4-yl)phenyl]sulfonylamino]-3-oxopropyl]phenyl]diazenyl]benzoic acid (PubChem CID 158414886) has the molecular formula C68H67N7O16S and a molecular weight of 1270.38 g/mol. Its IUPAC name is 5-[[2-[[[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]carbonylamino]methyl]phenyl]diazenyl]-2-hydroxybenzoic acid;2-hydroxy-5-[[2-[3-[[4-(5-methyl-3-phenyl-4,5-dihydro-1,2-oxazol-4-yl)phenyl]sulfonylamino]-3-oxopropyl]phenyl]diazenyl]benzoic acid.

Molecular Properties

• Compound Name: 5-[[2-[[[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]carbonylamino]methyl]phenyl]diazenyl]-2-hydroxybenzoic acid;2-hydroxy-5-[[2-[3-[[4-(5-methyl-3-phenyl-4,5-dihydro-1,2-oxazol-4-yl)phenyl]sulfonylamino]-3-oxopropyl]phenyl]diazenyl]benzoic acid
• PubChem CID: 158414886
• Molecular Formula: C68H67N7O16S
• Molecular Weight: 1270.38 g/mol
• Exact Mass: 1269.44
• IUPAC Name: 5-[[2-[[[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]carbonylamino]methyl]phenyl]diazenyl]-2-hydroxybenzoic acid;2-hydroxy-5-[[2-[3-[[4-(5-methyl-3-phenyl-4,5-dihydro-1,2-oxazol-4-yl)phenyl]sulfonylamino]-3-oxopropyl]phenyl]diazenyl]benzoic acid
• SMILES: CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COC(=O)NCc1ccccc1/N=N/c1ccc(O)c(C(=O)O)c1.CC1ON=C(c2ccccc2)C1c1ccc(S(=O)(=O)NC(=O)CCc2ccccc2/N=N/c2ccc(O)c(C(=O)O)c2)cc1
• InChI: InChI=1S/C36H39N3O9.C32H28N4O7S/c1-34-13-11-23(40)15-21(34)7-9-24-26-12-14-36(47,35(26,2)17-29(42)31(24)34)30(43)19-48-33(46)37-18-20-5-3-4-6-27(20)39-38-22-8-10-28(41)25(16-22)32(44)45;1-20-30(31(35-43-20)23-8-3-2-4-9-23)22-11-15-25(16-12-22)44(41,42)36-29(38)18-13-21-7-5-6-10-27(21)34-33-24-14-17-28(37)26(19-24)32(39)40/h3-6,8,10-11,13,15-16,24,26,29,31,41-42,47H,7,9,12,14,17-19H2,1-2H3,(H,37,46)(H,44,45);2-12,14-17,19-20,30,37H,13,18H2,1H3,(H,36,38)(H,39,40)/b39-38+;34-33+
• InChIKey: GZTNOPFKFBREAD-UVANSADLSA-N
• XLogP: 11.16
• TPSA: 362.26 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 18
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1270.38
LogP ≤ 5	11.16
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[[[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]carbonylamino]methyl]phenyl]diazenyl]-2-hydroxybenzoic acid;2-hydroxy-5-[[2-[3-[[4-(5-methyl-3-phenyl-4,5-dihydro-1,2-oxazol-4-yl)phenyl]sulfonylamino]-3-oxopropyl]phenyl]diazenyl]benzoic acid?

The IUPAC name of 5-[[2-[[[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]carbonylamino]methyl]phenyl]diazenyl]-2-hydroxybenzoic acid;2-hydroxy-5-[[2-[3-[[4-(5-methyl-3-phenyl-4,5-dihydro-1,2-oxazol-4-yl)phenyl]sulfonylamino]-3-oxopropyl]phenyl]diazenyl]benzoic acid (CID 158414886) is 5-[[2-[[[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]carbonylamino]methyl]phenyl]diazenyl]-2-hydroxybenzoic acid;2-hydroxy-5-[[2-[3-[[4-(5-methyl-3-phenyl-4,5-dihydro-1,2-oxazol-4-yl)phenyl]sulfonylamino]-3-oxopropyl]phenyl]diazenyl]benzoic acid.

What is the SMILES notation for 5-[[2-[[[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]carbonylamino]methyl]phenyl]diazenyl]-2-hydroxybenzoic acid;2-hydroxy-5-[[2-[3-[[4-(5-methyl-3-phenyl-4,5-dihydro-1,2-oxazol-4-yl)phenyl]sulfonylamino]-3-oxopropyl]phenyl]diazenyl]benzoic acid?

The canonical SMILES for 5-[[2-[[[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]carbonylamino]methyl]phenyl]diazenyl]-2-hydroxybenzoic acid;2-hydroxy-5-[[2-[3-[[4-(5-methyl-3-phenyl-4,5-dihydro-1,2-oxazol-4-yl)phenyl]sulfonylamino]-3-oxopropyl]phenyl]diazenyl]benzoic acid is CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COC(=O)NCc1ccccc1/N=N/c1ccc(O)c(C(=O)O)c1.CC1ON=C(c2ccccc2)C1c1ccc(S(=O)(=O)NC(=O)CCc2ccccc2/N=N/c2ccc(O)c(C(=O)O)c2)cc1.

What is the InChIKey of 5-[[2-[[[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]carbonylamino]methyl]phenyl]diazenyl]-2-hydroxybenzoic acid;2-hydroxy-5-[[2-[3-[[4-(5-methyl-3-phenyl-4,5-dihydro-1,2-oxazol-4-yl)phenyl]sulfonylamino]-3-oxopropyl]phenyl]diazenyl]benzoic acid?

The InChIKey is GZTNOPFKFBREAD-UVANSADLSA-N. The full InChI is InChI=1S/C36H39N3O9.C32H28N4O7S/c1-34-13-11-23(40)15-21(34)7-9-24-26-12-14-36(47,35(26,2)17-29(42)31(24)34)30(43)19-48-33(46)37-18-20-5-3-4-6-27(20)39-38-22-8-10-28(41)25(16-22)32(44)45;1-20-30(31(35-43-20)23-8-3-2-4-9-23)22-11-15-25(16-12-22)44(41,42)36-29(38)18-13-21-7-5-6-10-27(21)34-33-24-14-17-28(37)26(19-24)32(39)40/h3-6,8,10-11,13,15-16,24,26,29,31,41-42,47H,7,9,12,14,17-19H2,1-2H3,(H,37,46)(H,44,45);2-12,14-17,19-20,30,37H,13,18H2,1H3,(H,36,38)(H,39,40)/b39-38+;34-33+.

What are the key properties of 5-[[2-[[[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]carbonylamino]methyl]phenyl]diazenyl]-2-hydroxybenzoic acid;2-hydroxy-5-[[2-[3-[[4-(5-methyl-3-phenyl-4,5-dihydro-1,2-oxazol-4-yl)phenyl]sulfonylamino]-3-oxopropyl]phenyl]diazenyl]benzoic acid?

5-[[2-[[[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]carbonylamino]methyl]phenyl]diazenyl]-2-hydroxybenzoic acid;2-hydroxy-5-[[2-[3-[[4-(5-methyl-3-phenyl-4,5-dihydro-1,2-oxazol-4-yl)phenyl]sulfonylamino]-3-oxopropyl]phenyl]diazenyl]benzoic acid has a molecular weight of 1270.38 g/mol, XLogP of 11.16, 18 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[[[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]carbonylamino]methyl]phenyl]diazenyl]-2-hydroxybenzoic acid;2-hydroxy-5-[[2-[3-[[4-(5-methyl-3-phenyl-4,5-dihydro-1,2-oxazol-4-yl)phenyl]sulfonylamino]-3-oxopropyl]phenyl]diazenyl]benzoic acid is sourced from PubChem (CID 158414886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).