N-[(2R,3R,4S,6R)-6-[[(1S)-3-ethyl-3,5,12-trihydroxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide

C28H28F3NO9 — CID 88679176

About N-[(2R,3R,4S,6R)-6-[[(1S)-3-ethyl-3,5,12-trihydroxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide

N-[(2R,3R,4S,6R)-6-[[(1S)-3-ethyl-3,5,12-trihydroxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide (PubChem CID 88679176) has the molecular formula C28H28F3NO9 and a molecular weight of 579.52 g/mol. Its IUPAC name is N-[(2R,3R,4S,6R)-6-[[(1S)-3-ethyl-3,5,12-trihydroxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[(2R,3R,4S,6R)-6-[[(1S)-3-ethyl-3,5,12-trihydroxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide
• PubChem CID: 88679176
• Molecular Formula: C28H28F3NO9
• Molecular Weight: 579.52 g/mol
• Exact Mass: 579.17
• IUPAC Name: N-[(2R,3R,4S,6R)-6-[[(1S)-3-ethyl-3,5,12-trihydroxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide
• SMILES: CCC1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1ccccc1C3=O
• InChI: InChI=1S/C28H28F3NO9/c1-3-27(39)9-14-18(25(37)20-19(24(14)36)22(34)12-6-4-5-7-13(12)23(20)35)16(10-27)41-17-8-15(21(33)11(2)40-17)32-26(38)28(29,30)31/h4-7,11,15-17,21,33,36-37,39H,3,8-10H2,1-2H3,(H,32,38)/t11-,15+,16+,17+,21+,27?/m1/s1
• InChIKey: MPLFYXGKLCPCKG-OQSXHXAZSA-N
• XLogP: 2.56
• TPSA: 162.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.52
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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 N-[(2R,3R,4S,6R)-6-[[(1S)-3-ethyl-3,5,12-trihydroxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide?

The IUPAC name of N-[(2R,3R,4S,6R)-6-[[(1S)-3-ethyl-3,5,12-trihydroxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide (CID 88679176) is N-[(2R,3R,4S,6R)-6-[[(1S)-3-ethyl-3,5,12-trihydroxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide.

What is the SMILES notation for N-[(2R,3R,4S,6R)-6-[[(1S)-3-ethyl-3,5,12-trihydroxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide?

The canonical SMILES for N-[(2R,3R,4S,6R)-6-[[(1S)-3-ethyl-3,5,12-trihydroxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide is CCC1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1ccccc1C3=O.

What is the InChIKey of N-[(2R,3R,4S,6R)-6-[[(1S)-3-ethyl-3,5,12-trihydroxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide?

The InChIKey is MPLFYXGKLCPCKG-OQSXHXAZSA-N. The full InChI is InChI=1S/C28H28F3NO9/c1-3-27(39)9-14-18(25(37)20-19(24(14)36)22(34)12-6-4-5-7-13(12)23(20)35)16(10-27)41-17-8-15(21(33)11(2)40-17)32-26(38)28(29,30)31/h4-7,11,15-17,21,33,36-37,39H,3,8-10H2,1-2H3,(H,32,38)/t11-,15+,16+,17+,21+,27?/m1/s1.

What are the key properties of N-[(2R,3R,4S,6R)-6-[[(1S)-3-ethyl-3,5,12-trihydroxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide?

N-[(2R,3R,4S,6R)-6-[[(1S)-3-ethyl-3,5,12-trihydroxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide has a molecular weight of 579.52 g/mol, XLogP of 2.56, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3R,4S,6R)-6-[[(1S)-3-ethyl-3,5,12-trihydroxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 88679176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).