[(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-naphthalen-1-ylselanylacetate

C41H36F3NO12Se — CID 86566565

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-naphthalen-1-ylselanylacetate

[(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-naphthalen-1-ylselanylacetate (PubChem CID 86566565) has the molecular formula C41H36F3NO12Se and a molecular weight of 870.69 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-naphthalen-1-ylselanylacetate.

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-naphthalen-1-ylselanylacetate
• PubChem CID: 86566565
• Molecular Formula: C41H36F3NO12Se
• Molecular Weight: 870.69 g/mol
• Exact Mass: 871.14
• 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-naphthalen-1-ylselanylacetate
• 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]c2cccc3ccccc23)[C@H](C)O1
• InChI: InChI=1S/C41H36F3NO12Se/c1-18-38(57-28(47)17-58-27-13-6-9-20-8-4-5-10-21(20)27)24(45-39(52)41(42,43)44)14-29(55-18)56-26-16-40(53,19(2)46)15-23-31(26)37(51)33-32(35(23)49)34(48)22-11-7-12-25(54-3)30(22)36(33)50/h4-13,18,24,26,29,38,49,51,53H,14-17H2,1-3H3,(H,45,52)/t18-,24-,26-,29-,38-,40-/m0/s1
• InChIKey: UHFOXINODUMTFG-DISWTIERSA-N
• XLogP: 3.90
• TPSA: 194.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.69
LogP ≤ 5	3.90
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-naphthalen-1-ylselanylacetate?

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-naphthalen-1-ylselanylacetate (CID 86566565) 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-naphthalen-1-ylselanylacetate.

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-naphthalen-1-ylselanylacetate?

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-naphthalen-1-ylselanylacetate 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]c2cccc3ccccc23)[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-naphthalen-1-ylselanylacetate?

The InChIKey is UHFOXINODUMTFG-DISWTIERSA-N. The full InChI is InChI=1S/C41H36F3NO12Se/c1-18-38(57-28(47)17-58-27-13-6-9-20-8-4-5-10-21(20)27)24(45-39(52)41(42,43)44)14-29(55-18)56-26-16-40(53,19(2)46)15-23-31(26)37(51)33-32(35(23)49)34(48)22-11-7-12-25(54-3)30(22)36(33)50/h4-13,18,24,26,29,38,49,51,53H,14-17H2,1-3H3,(H,45,52)/t18-,24-,26-,29-,38-,40-/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-naphthalen-1-ylselanylacetate?

[(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-naphthalen-1-ylselanylacetate has a molecular weight of 870.69 g/mol, XLogP of 3.90, 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-naphthalen-1-ylselanylacetate is sourced from PubChem (CID 86566565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).