[(2S,3R,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] 2-(3-methylphenyl)selanylacetate

C38H36F3NO12Se — CID 10350539

About [(2S,3R,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] 2-(3-methylphenyl)selanylacetate

[(2S,3R,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] 2-(3-methylphenyl)selanylacetate (PubChem CID 10350539) has the molecular formula C38H36F3NO12Se and a molecular weight of 834.65 g/mol. Its IUPAC name is [(2S,3R,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] 2-(3-methylphenyl)selanylacetate.

Molecular Properties

• Compound Name: [(2S,3R,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] 2-(3-methylphenyl)selanylacetate
• PubChem CID: 10350539
• Molecular Formula: C38H36F3NO12Se
• Molecular Weight: 834.65 g/mol
• Exact Mass: 835.14
• IUPAC Name: [(2S,3R,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] 2-(3-methylphenyl)selanylacetate
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](NC(=O)C(F)(F)F)[C@@H](OC(=O)C[Se]c2cccc(C)c2)[C@H](C)O1
• InChI: InChI=1S/C38H36F3NO12Se/c1-16-7-5-8-19(11-16)55-15-25(44)54-35-17(2)52-26(12-22(35)42-36(49)38(39,40)41)53-24-14-37(50,18(3)43)13-21-28(24)34(48)30-29(32(21)46)31(45)20-9-6-10-23(51-4)27(20)33(30)47/h5-11,17,22,24,26,35,46,48,50H,12-15H2,1-4H3,(H,42,49)/t17-,22-,24-,26-,35-,37-/m0/s1
• InChIKey: LQUMNPPDKSWOFC-VOTIKYJXSA-N
• XLogP: 3.06
• TPSA: 194.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.65
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] 2-(3-methylphenyl)selanylacetate?

The IUPAC name of [(2S,3R,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] 2-(3-methylphenyl)selanylacetate (CID 10350539) is [(2S,3R,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] 2-(3-methylphenyl)selanylacetate.

What is the SMILES notation for [(2S,3R,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] 2-(3-methylphenyl)selanylacetate?

The canonical SMILES for [(2S,3R,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] 2-(3-methylphenyl)selanylacetate is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](NC(=O)C(F)(F)F)[C@@H](OC(=O)C[Se]c2cccc(C)c2)[C@H](C)O1.

What is the InChIKey of [(2S,3R,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] 2-(3-methylphenyl)selanylacetate?

The InChIKey is LQUMNPPDKSWOFC-VOTIKYJXSA-N. The full InChI is InChI=1S/C38H36F3NO12Se/c1-16-7-5-8-19(11-16)55-15-25(44)54-35-17(2)52-26(12-22(35)42-36(49)38(39,40)41)53-24-14-37(50,18(3)43)13-21-28(24)34(48)30-29(32(21)46)31(45)20-9-6-10-23(51-4)27(20)33(30)47/h5-11,17,22,24,26,35,46,48,50H,12-15H2,1-4H3,(H,42,49)/t17-,22-,24-,26-,35-,37-/m0/s1.

What are the key properties of [(2S,3R,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] 2-(3-methylphenyl)selanylacetate?

[(2S,3R,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] 2-(3-methylphenyl)selanylacetate has a molecular weight of 834.65 g/mol, XLogP of 3.06, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] 2-(3-methylphenyl)selanylacetate is sourced from PubChem (CID 10350539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).