[(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-3-[(2,2,2-trifluoroacetyl)amino]oxan-4-yl] acetate

C31H30F3NO12 — CID 165366127

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-3-[(2,2,2-trifluoroacetyl)amino]oxan-4-yl] acetate

[(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-3-[(2,2,2-trifluoroacetyl)amino]oxan-4-yl] acetate (PubChem CID 165366127) has the molecular formula C31H30F3NO12 and a molecular weight of 665.57 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-3-[(2,2,2-trifluoroacetyl)amino]oxan-4-yl] acetate.

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-3-[(2,2,2-trifluoroacetyl)amino]oxan-4-yl] acetate
• PubChem CID: 165366127
• Molecular Formula: C31H30F3NO12
• Molecular Weight: 665.57 g/mol
• Exact Mass: 665.17
• 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-3-[(2,2,2-trifluoroacetyl)amino]oxan-4-yl] acetate
• 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](OC(C)=O)[C@H](NC(=O)C(F)(F)F)[C@H](C)O1
• InChI: InChI=1S/C31H30F3NO12/c1-11-24(35-29(42)31(32,33)34)17(46-13(3)37)8-19(45-11)47-18-10-30(43,12(2)36)9-15-21(18)28(41)23-22(26(15)39)25(38)14-6-5-7-16(44-4)20(14)27(23)40/h5-7,11,17-19,24,39,41,43H,8-10H2,1-4H3,(H,35,42)/t11-,17-,18-,19-,24+,30-/m0/s1
• InChIKey: XVWQWPOTOGBJEV-LMEGRLCNSA-N
• XLogP: 2.32
• TPSA: 194.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.57
LogP ≤ 5	2.32
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': '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-3-[(2,2,2-trifluoroacetyl)amino]oxan-4-yl] acetate?

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-3-[(2,2,2-trifluoroacetyl)amino]oxan-4-yl] acetate (CID 165366127) 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-3-[(2,2,2-trifluoroacetyl)amino]oxan-4-yl] acetate.

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-3-[(2,2,2-trifluoroacetyl)amino]oxan-4-yl] acetate?

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-3-[(2,2,2-trifluoroacetyl)amino]oxan-4-yl] acetate 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](OC(C)=O)[C@H](NC(=O)C(F)(F)F)[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-3-[(2,2,2-trifluoroacetyl)amino]oxan-4-yl] acetate?

The InChIKey is XVWQWPOTOGBJEV-LMEGRLCNSA-N. The full InChI is InChI=1S/C31H30F3NO12/c1-11-24(35-29(42)31(32,33)34)17(46-13(3)37)8-19(45-11)47-18-10-30(43,12(2)36)9-15-21(18)28(41)23-22(26(15)39)25(38)14-6-5-7-16(44-4)20(14)27(23)40/h5-7,11,17-19,24,39,41,43H,8-10H2,1-4H3,(H,35,42)/t11-,17-,18-,19-,24+,30-/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-3-[(2,2,2-trifluoroacetyl)amino]oxan-4-yl] acetate?

[(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-3-[(2,2,2-trifluoroacetyl)amino]oxan-4-yl] acetate has a molecular weight of 665.57 g/mol, XLogP of 2.32, 6 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-3-[(2,2,2-trifluoroacetyl)amino]oxan-4-yl] acetate is sourced from PubChem (CID 165366127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).