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

C30H28F3NO11 — CID 165429105

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

[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate (PubChem CID 165429105) has the molecular formula C30H28F3NO11 and a molecular weight of 635.54 g/mol. Its IUPAC name is [(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate
• PubChem CID: 165429105
• Molecular Formula: C30H28F3NO11
• Molecular Weight: 635.54 g/mol
• Exact Mass: 635.16
• IUPAC Name: [(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate
• SMILES: CC(=O)O[C@H]1[C@@H](NC(=O)C(F)(F)F)C[C@H](O[C@H]2C[C@](O)(C(C)=O)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)O[C@H]1C
• InChI: InChI=1S/C30H28F3NO11/c1-11-27(44-13(3)36)17(34-28(41)30(31,32)33)8-19(43-11)45-18-10-29(42,12(2)35)9-16-20(18)26(40)22-21(25(16)39)23(37)14-6-4-5-7-15(14)24(22)38/h4-7,11,17-19,27,39-40,42H,8-10H2,1-3H3,(H,34,41)/t11-,17-,18-,19-,27+,29-/m0/s1
• InChIKey: MINSFGRGXKOGFP-UGXLXMJVSA-N
• XLogP: 2.31
• TPSA: 185.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.54
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of [(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate (CID 165429105) is [(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate.

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

The canonical SMILES for [(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate is CC(=O)O[C@H]1[C@@H](NC(=O)C(F)(F)F)C[C@H](O[C@H]2C[C@](O)(C(C)=O)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)O[C@H]1C.

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

The InChIKey is MINSFGRGXKOGFP-UGXLXMJVSA-N. The full InChI is InChI=1S/C30H28F3NO11/c1-11-27(44-13(3)36)17(34-28(41)30(31,32)33)8-19(43-11)45-18-10-29(42,12(2)35)9-16-20(18)26(40)22-21(25(16)39)23(37)14-6-4-5-7-15(14)24(22)38/h4-7,11,17-19,27,39-40,42H,8-10H2,1-3H3,(H,34,41)/t11-,17-,18-,19-,27+,29-/m0/s1.

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

[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate has a molecular weight of 635.54 g/mol, XLogP of 2.31, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate is sourced from PubChem (CID 165429105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).