(2,5-dioxocyclopentyl) 2-[[2-oxo-1-[(2S,4S)-2,5,12-trihydroxy-4-[5-hydroxy-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl]amino]oxyacetate

C36H35F3N2O16 — CID 123591629

About (2,5-dioxocyclopentyl) 2-[[2-oxo-1-[(2S,4S)-2,5,12-trihydroxy-4-[5-hydroxy-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl]amino]oxyacetate

(2,5-dioxocyclopentyl) 2-[[2-oxo-1-[(2S,4S)-2,5,12-trihydroxy-4-[5-hydroxy-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl]amino]oxyacetate (PubChem CID 123591629) has the molecular formula C36H35F3N2O16 and a molecular weight of 808.67 g/mol. Its IUPAC name is (2,5-dioxocyclopentyl) 2-[[2-oxo-1-[(2S,4S)-2,5,12-trihydroxy-4-[5-hydroxy-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl]amino]oxyacetate.

Molecular Properties

• Compound Name: (2,5-dioxocyclopentyl) 2-[[2-oxo-1-[(2S,4S)-2,5,12-trihydroxy-4-[5-hydroxy-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl]amino]oxyacetate
• PubChem CID: 123591629
• Molecular Formula: C36H35F3N2O16
• Molecular Weight: 808.67 g/mol
• Exact Mass: 808.19
• IUPAC Name: (2,5-dioxocyclopentyl) 2-[[2-oxo-1-[(2S,4S)-2,5,12-trihydroxy-4-[5-hydroxy-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl]amino]oxyacetate
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C=O)NOCC(=O)OC1C(=O)CCC1=O)C[C@@H]3OC1CC(NC(=O)C(F)(F)F)C(O)C(C)O1
• InChI: InChI=1S/C36H35F3N2O16/c1-13-28(46)16(40-34(51)36(37,38)39)8-23(55-13)56-20-10-35(52,21(11-42)41-54-12-22(45)57-33-17(43)6-7-18(33)44)9-15-25(20)32(50)27-26(30(15)48)29(47)14-4-3-5-19(53-2)24(14)31(27)49/h3-5,11,13,16,20-21,23,28,33,41,46,48,50,52H,6-10,12H2,1-2H3,(H,40,51)/t13?,16?,20-,21?,23?,28?,35-/m0/s1
• InChIKey: HONYZYMTDGFOFL-SYUOFWHWSA-N
• XLogP: 0.09
• TPSA: 270.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	808.67
LogP ≤ 5	0.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2,5-dioxocyclopentyl) 2-[[2-oxo-1-[(2S,4S)-2,5,12-trihydroxy-4-[5-hydroxy-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl]amino]oxyacetate (CID 123591629) is (2,5-dioxocyclopentyl) 2-[[2-oxo-1-[(2S,4S)-2,5,12-trihydroxy-4-[5-hydroxy-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl]amino]oxyacetate.

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

The canonical SMILES for (2,5-dioxocyclopentyl) 2-[[2-oxo-1-[(2S,4S)-2,5,12-trihydroxy-4-[5-hydroxy-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl]amino]oxyacetate is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C=O)NOCC(=O)OC1C(=O)CCC1=O)C[C@@H]3OC1CC(NC(=O)C(F)(F)F)C(O)C(C)O1.

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

The InChIKey is HONYZYMTDGFOFL-SYUOFWHWSA-N. The full InChI is InChI=1S/C36H35F3N2O16/c1-13-28(46)16(40-34(51)36(37,38)39)8-23(55-13)56-20-10-35(52,21(11-42)41-54-12-22(45)57-33-17(43)6-7-18(33)44)9-15-25(20)32(50)27-26(30(15)48)29(47)14-4-3-5-19(53-2)24(14)31(27)49/h3-5,11,13,16,20-21,23,28,33,41,46,48,50,52H,6-10,12H2,1-2H3,(H,40,51)/t13?,16?,20-,21?,23?,28?,35-/m0/s1.

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

(2,5-dioxocyclopentyl) 2-[[2-oxo-1-[(2S,4S)-2,5,12-trihydroxy-4-[5-hydroxy-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl]amino]oxyacetate has a molecular weight of 808.67 g/mol, XLogP of 0.09, 11 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxocyclopentyl) 2-[[2-oxo-1-[(2S,4S)-2,5,12-trihydroxy-4-[5-hydroxy-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl]amino]oxyacetate is sourced from PubChem (CID 123591629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).