4-oxo-4-[[2-oxo-2-[2-oxo-2-[(2S,4R)-2,5,12-trihydroxy-4-[5-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethoxy]ethyl]amino]butanoic acid

C38H44N2O17 — CID 158372688

About 4-oxo-4-[[2-oxo-2-[2-oxo-2-[(2S,4R)-2,5,12-trihydroxy-4-[5-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethoxy]ethyl]amino]butanoic acid

4-oxo-4-[[2-oxo-2-[2-oxo-2-[(2S,4R)-2,5,12-trihydroxy-4-[5-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethoxy]ethyl]amino]butanoic acid (PubChem CID 158372688) has the molecular formula C38H44N2O17 and a molecular weight of 800.77 g/mol. Its IUPAC name is 4-oxo-4-[[2-oxo-2-[2-oxo-2-[(2S,4R)-2,5,12-trihydroxy-4-[5-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethoxy]ethyl]amino]butanoic acid.

Molecular Properties

• Compound Name: 4-oxo-4-[[2-oxo-2-[2-oxo-2-[(2S,4R)-2,5,12-trihydroxy-4-[5-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethoxy]ethyl]amino]butanoic acid
• PubChem CID: 158372688
• Molecular Formula: C38H44N2O17
• Molecular Weight: 800.77 g/mol
• Exact Mass: 800.26
• IUPAC Name: 4-oxo-4-[[2-oxo-2-[2-oxo-2-[(2S,4R)-2,5,12-trihydroxy-4-[5-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethoxy]ethyl]amino]butanoic acid
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CNC(=O)CCC(=O)O)C[C@H]3OC1CC(NC(=O)OC(C)(C)C)C(O)C(C)O1
• InChI: InChI=1S/C38H44N2O17/c1-16-31(46)19(40-36(51)57-37(2,3)4)11-26(55-16)56-21-13-38(52,22(41)15-54-25(45)14-39-23(42)9-10-24(43)44)12-18-28(21)35(50)30-29(33(18)48)32(47)17-7-6-8-20(53-5)27(17)34(30)49/h6-8,16,19,21,26,31,46,48,50,52H,9-15H2,1-5H3,(H,39,42)(H,40,51)(H,43,44)/t16?,19?,21-,26?,31?,38+/m1/s1
• InChIKey: GUUQMXSWXORAQI-QQGWLFLKSA-N
• XLogP: 1.10
• TPSA: 290.85 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	800.77
LogP ≤ 5	1.10
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[[2-oxo-2-[2-oxo-2-[(2S,4R)-2,5,12-trihydroxy-4-[5-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethoxy]ethyl]amino]butanoic acid?

The IUPAC name of 4-oxo-4-[[2-oxo-2-[2-oxo-2-[(2S,4R)-2,5,12-trihydroxy-4-[5-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethoxy]ethyl]amino]butanoic acid (CID 158372688) is 4-oxo-4-[[2-oxo-2-[2-oxo-2-[(2S,4R)-2,5,12-trihydroxy-4-[5-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethoxy]ethyl]amino]butanoic acid.

What is the SMILES notation for 4-oxo-4-[[2-oxo-2-[2-oxo-2-[(2S,4R)-2,5,12-trihydroxy-4-[5-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethoxy]ethyl]amino]butanoic acid?

The canonical SMILES for 4-oxo-4-[[2-oxo-2-[2-oxo-2-[(2S,4R)-2,5,12-trihydroxy-4-[5-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethoxy]ethyl]amino]butanoic acid is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CNC(=O)CCC(=O)O)C[C@H]3OC1CC(NC(=O)OC(C)(C)C)C(O)C(C)O1.

What is the InChIKey of 4-oxo-4-[[2-oxo-2-[2-oxo-2-[(2S,4R)-2,5,12-trihydroxy-4-[5-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethoxy]ethyl]amino]butanoic acid?

The InChIKey is GUUQMXSWXORAQI-QQGWLFLKSA-N. The full InChI is InChI=1S/C38H44N2O17/c1-16-31(46)19(40-36(51)57-37(2,3)4)11-26(55-16)56-21-13-38(52,22(41)15-54-25(45)14-39-23(42)9-10-24(43)44)12-18-28(21)35(50)30-29(33(18)48)32(47)17-7-6-8-20(53-5)27(17)34(30)49/h6-8,16,19,21,26,31,46,48,50,52H,9-15H2,1-5H3,(H,39,42)(H,40,51)(H,43,44)/t16?,19?,21-,26?,31?,38+/m1/s1.

What are the key properties of 4-oxo-4-[[2-oxo-2-[2-oxo-2-[(2S,4R)-2,5,12-trihydroxy-4-[5-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethoxy]ethyl]amino]butanoic acid?

4-oxo-4-[[2-oxo-2-[2-oxo-2-[(2S,4R)-2,5,12-trihydroxy-4-[5-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethoxy]ethyl]amino]butanoic acid has a molecular weight of 800.77 g/mol, XLogP of 1.10, 12 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-oxo-4-[[2-oxo-2-[2-oxo-2-[(2S,4R)-2,5,12-trihydroxy-4-[5-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethoxy]ethyl]amino]butanoic acid is sourced from PubChem (CID 158372688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).