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

C31H32F3NO11 — CID 88695511

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

2-[(4S)-2,5,12-trihydroxy-4-[(2R,4S,5R,6R)-5-methoxy-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl acetate (PubChem CID 88695511) has the molecular formula C31H32F3NO11 and a molecular weight of 651.59 g/mol. Its IUPAC name is 2-[(4S)-2,5,12-trihydroxy-4-[(2R,4S,5R,6R)-5-methoxy-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl acetate.

Molecular Properties

• Compound Name: 2-[(4S)-2,5,12-trihydroxy-4-[(2R,4S,5R,6R)-5-methoxy-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl acetate
• PubChem CID: 88695511
• Molecular Formula: C31H32F3NO11
• Molecular Weight: 651.59 g/mol
• Exact Mass: 651.19
• IUPAC Name: 2-[(4S)-2,5,12-trihydroxy-4-[(2R,4S,5R,6R)-5-methoxy-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl acetate
• SMILES: CO[C@@H]1[C@@H](NC(=O)C(F)(F)F)C[C@H](O[C@H]2CC(O)(CCOC(C)=O)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)O[C@@H]1C
• InChI: InChI=1S/C31H32F3NO11/c1-13-28(43-3)18(35-29(41)31(32,33)34)10-20(45-13)46-19-12-30(42,8-9-44-14(2)36)11-17-21(19)27(40)23-22(26(17)39)24(37)15-6-4-5-7-16(15)25(23)38/h4-7,13,18-20,28,39-40,42H,8-12H2,1-3H3,(H,35,41)/t13-,18+,19+,20+,28+,30?/m1/s1
• InChIKey: TWQALFHMNQKFMJ-JCJALVOASA-N
• XLogP: 2.76
• TPSA: 177.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.59
LogP ≤ 5	2.76
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 2-[(4S)-2,5,12-trihydroxy-4-[(2R,4S,5R,6R)-5-methoxy-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl acetate?

The IUPAC name of 2-[(4S)-2,5,12-trihydroxy-4-[(2R,4S,5R,6R)-5-methoxy-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl acetate (CID 88695511) is 2-[(4S)-2,5,12-trihydroxy-4-[(2R,4S,5R,6R)-5-methoxy-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl acetate.

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

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

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

The InChIKey is TWQALFHMNQKFMJ-JCJALVOASA-N. The full InChI is InChI=1S/C31H32F3NO11/c1-13-28(43-3)18(35-29(41)31(32,33)34)10-20(45-13)46-19-12-30(42,8-9-44-14(2)36)11-17-21(19)27(40)23-22(26(17)39)24(37)15-6-4-5-7-16(15)25(23)38/h4-7,13,18-20,28,39-40,42H,8-12H2,1-3H3,(H,35,41)/t13-,18+,19+,20+,28+,30?/m1/s1.

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

2-[(4S)-2,5,12-trihydroxy-4-[(2R,4S,5R,6R)-5-methoxy-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl acetate has a molecular weight of 651.59 g/mol, XLogP of 2.76, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-2,5,12-trihydroxy-4-[(2R,4S,5R,6R)-5-methoxy-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl acetate is sourced from PubChem (CID 88695511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).