[(2S,3R,4S,6R)-6-[(1'S,4S)-5',12'-dihydroxy-2,2-dimethyl-6',11'-dioxospiro[1,3-dioxolane-4,3'-2,4-dihydro-1H-tetracene]-1'-yl]oxy-2-methyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-4-yl] benzoate

C37H34F3NO11 — CID 10349954

About [(2S,3R,4S,6R)-6-[(1'S,4S)-5',12'-dihydroxy-2,2-dimethyl-6',11'-dioxospiro[1,3-dioxolane-4,3'-2,4-dihydro-1H-tetracene]-1'-yl]oxy-2-methyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-4-yl] benzoate

[(2S,3R,4S,6R)-6-[(1'S,4S)-5',12'-dihydroxy-2,2-dimethyl-6',11'-dioxospiro[1,3-dioxolane-4,3'-2,4-dihydro-1H-tetracene]-1'-yl]oxy-2-methyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-4-yl] benzoate (PubChem CID 10349954) has the molecular formula C37H34F3NO11 and a molecular weight of 725.67 g/mol. Its IUPAC name is [(2S,3R,4S,6R)-6-[(1'S,4S)-5',12'-dihydroxy-2,2-dimethyl-6',11'-dioxospiro[1,3-dioxolane-4,3'-2,4-dihydro-1H-tetracene]-1'-yl]oxy-2-methyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-4-yl] benzoate.

Molecular Properties

• Compound Name: [(2S,3R,4S,6R)-6-[(1'S,4S)-5',12'-dihydroxy-2,2-dimethyl-6',11'-dioxospiro[1,3-dioxolane-4,3'-2,4-dihydro-1H-tetracene]-1'-yl]oxy-2-methyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-4-yl] benzoate
• PubChem CID: 10349954
• Molecular Formula: C37H34F3NO11
• Molecular Weight: 725.67 g/mol
• Exact Mass: 725.21
• IUPAC Name: [(2S,3R,4S,6R)-6-[(1'S,4S)-5',12'-dihydroxy-2,2-dimethyl-6',11'-dioxospiro[1,3-dioxolane-4,3'-2,4-dihydro-1H-tetracene]-1'-yl]oxy-2-methyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-4-yl] benzoate
• SMILES: C[C@@H]1O[C@@H](O[C@H]2C[C@]3(COC(C)(C)O3)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@H](OC(=O)c2ccccc2)[C@@H]1NC(=O)C(F)(F)F
• InChI: InChI=1S/C37H34F3NO11/c1-17-28(41-34(47)37(38,39)40)22(51-33(46)18-9-5-4-6-10-18)13-24(49-17)50-23-15-36(16-48-35(2,3)52-36)14-21-25(23)32(45)27-26(31(21)44)29(42)19-11-7-8-12-20(19)30(27)43/h4-12,17,22-24,28,44-45H,13-16H2,1-3H3,(H,41,47)/t17-,22-,23-,24-,28+,36-/m0/s1
• InChIKey: LBBCRJXEXKJCGJ-XXKVBDJTSA-N
• XLogP: 4.81
• TPSA: 166.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.67
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	3
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,3R,4S,6R)-6-[(1'S,4S)-5',12'-dihydroxy-2,2-dimethyl-6',11'-dioxospiro[1,3-dioxolane-4,3'-2,4-dihydro-1H-tetracene]-1'-yl]oxy-2-methyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-4-yl] benzoate?

The IUPAC name of [(2S,3R,4S,6R)-6-[(1'S,4S)-5',12'-dihydroxy-2,2-dimethyl-6',11'-dioxospiro[1,3-dioxolane-4,3'-2,4-dihydro-1H-tetracene]-1'-yl]oxy-2-methyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-4-yl] benzoate (CID 10349954) is [(2S,3R,4S,6R)-6-[(1'S,4S)-5',12'-dihydroxy-2,2-dimethyl-6',11'-dioxospiro[1,3-dioxolane-4,3'-2,4-dihydro-1H-tetracene]-1'-yl]oxy-2-methyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-4-yl] benzoate.

What is the SMILES notation for [(2S,3R,4S,6R)-6-[(1'S,4S)-5',12'-dihydroxy-2,2-dimethyl-6',11'-dioxospiro[1,3-dioxolane-4,3'-2,4-dihydro-1H-tetracene]-1'-yl]oxy-2-methyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-4-yl] benzoate?

The canonical SMILES for [(2S,3R,4S,6R)-6-[(1'S,4S)-5',12'-dihydroxy-2,2-dimethyl-6',11'-dioxospiro[1,3-dioxolane-4,3'-2,4-dihydro-1H-tetracene]-1'-yl]oxy-2-methyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-4-yl] benzoate is C[C@@H]1O[C@@H](O[C@H]2C[C@]3(COC(C)(C)O3)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@H](OC(=O)c2ccccc2)[C@@H]1NC(=O)C(F)(F)F.

What is the InChIKey of [(2S,3R,4S,6R)-6-[(1'S,4S)-5',12'-dihydroxy-2,2-dimethyl-6',11'-dioxospiro[1,3-dioxolane-4,3'-2,4-dihydro-1H-tetracene]-1'-yl]oxy-2-methyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-4-yl] benzoate?

The InChIKey is LBBCRJXEXKJCGJ-XXKVBDJTSA-N. The full InChI is InChI=1S/C37H34F3NO11/c1-17-28(41-34(47)37(38,39)40)22(51-33(46)18-9-5-4-6-10-18)13-24(49-17)50-23-15-36(16-48-35(2,3)52-36)14-21-25(23)32(45)27-26(31(21)44)29(42)19-11-7-8-12-20(19)30(27)43/h4-12,17,22-24,28,44-45H,13-16H2,1-3H3,(H,41,47)/t17-,22-,23-,24-,28+,36-/m0/s1.

What are the key properties of [(2S,3R,4S,6R)-6-[(1'S,4S)-5',12'-dihydroxy-2,2-dimethyl-6',11'-dioxospiro[1,3-dioxolane-4,3'-2,4-dihydro-1H-tetracene]-1'-yl]oxy-2-methyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-4-yl] benzoate?

[(2S,3R,4S,6R)-6-[(1'S,4S)-5',12'-dihydroxy-2,2-dimethyl-6',11'-dioxospiro[1,3-dioxolane-4,3'-2,4-dihydro-1H-tetracene]-1'-yl]oxy-2-methyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-4-yl] benzoate has a molecular weight of 725.67 g/mol, XLogP of 4.81, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,6R)-6-[(1'S,4S)-5',12'-dihydroxy-2,2-dimethyl-6',11'-dioxospiro[1,3-dioxolane-4,3'-2,4-dihydro-1H-tetracene]-1'-yl]oxy-2-methyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-4-yl] benzoate is sourced from PubChem (CID 10349954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).