[6-[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]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] acetate

C38H42F3NO15 — CID 58767002

About [6-[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]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] acetate

[6-[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]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] acetate (PubChem CID 58767002) has the molecular formula C38H42F3NO15 and a molecular weight of 809.74 g/mol. Its IUPAC name is [6-[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]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] acetate.

Molecular Properties

• Compound Name: [6-[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]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] acetate
• PubChem CID: 58767002
• Molecular Formula: C38H42F3NO15
• Molecular Weight: 809.74 g/mol
• Exact Mass: 809.25
• IUPAC Name: [6-[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]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] acetate
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3OC1CC(NC(=O)C(F)(F)F)C(OC2CC(C)(O)C(OC(C)=O)C(C)O2)C(C)O1
• InChI: InChI=1S/C38H42F3NO15/c1-14-33(57-24-13-36(5,50)34(15(2)54-24)55-17(4)44)20(42-35(49)38(39,40)41)10-23(53-14)56-22-12-37(51,16(3)43)11-19-26(22)32(48)28-27(30(19)46)29(45)18-8-7-9-21(52-6)25(18)31(28)47/h7-9,14-15,20,22-24,33-34,46,48,50-51H,10-13H2,1-6H3,(H,42,49)/t14?,15?,20?,22-,23?,24?,33?,34?,36?,37-/m0/s1
• InChIKey: VLWIEXDSEKYRGY-VMEKBBMTSA-N
• XLogP: 2.59
• TPSA: 233.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.74
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

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 [6-[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]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] acetate?

The IUPAC name of [6-[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]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] acetate (CID 58767002) is [6-[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]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] acetate.

What is the SMILES notation for [6-[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]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] acetate?

The canonical SMILES for [6-[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]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] acetate is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3OC1CC(NC(=O)C(F)(F)F)C(OC2CC(C)(O)C(OC(C)=O)C(C)O2)C(C)O1.

What is the InChIKey of [6-[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]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] acetate?

The InChIKey is VLWIEXDSEKYRGY-VMEKBBMTSA-N. The full InChI is InChI=1S/C38H42F3NO15/c1-14-33(57-24-13-36(5,50)34(15(2)54-24)55-17(4)44)20(42-35(49)38(39,40)41)10-23(53-14)56-22-12-37(51,16(3)43)11-19-26(22)32(48)28-27(30(19)46)29(45)18-8-7-9-21(52-6)25(18)31(28)47/h7-9,14-15,20,22-24,33-34,46,48,50-51H,10-13H2,1-6H3,(H,42,49)/t14?,15?,20?,22-,23?,24?,33?,34?,36?,37-/m0/s1.

What are the key properties of [6-[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]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] acetate?

[6-[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]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] acetate has a molecular weight of 809.74 g/mol, XLogP of 2.59, 8 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[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]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] acetate is sourced from PubChem (CID 58767002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).