2-[(2R,4S)-2,5,12-trihydroxy-4-[(2R,4S,5S,6S)-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 N-phenylcarbamate

C36H35F3N2O11 — CID 88726143

About 2-[(2R,4S)-2,5,12-trihydroxy-4-[(2R,4S,5S,6S)-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 N-phenylcarbamate

2-[(2R,4S)-2,5,12-trihydroxy-4-[(2R,4S,5S,6S)-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 N-phenylcarbamate (PubChem CID 88726143) has the molecular formula C36H35F3N2O11 and a molecular weight of 728.67 g/mol. Its IUPAC name is 2-[(2R,4S)-2,5,12-trihydroxy-4-[(2R,4S,5S,6S)-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 N-phenylcarbamate.

Molecular Properties

• Compound Name: 2-[(2R,4S)-2,5,12-trihydroxy-4-[(2R,4S,5S,6S)-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 N-phenylcarbamate
• PubChem CID: 88726143
• Molecular Formula: C36H35F3N2O11
• Molecular Weight: 728.67 g/mol
• Exact Mass: 728.22
• IUPAC Name: 2-[(2R,4S)-2,5,12-trihydroxy-4-[(2R,4S,5S,6S)-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 N-phenylcarbamate
• SMILES: CO[C@H]1[C@@H](NC(=O)C(F)(F)F)C[C@H](O[C@H]2C[C@](O)(CCOC(=O)Nc3ccccc3)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)O[C@H]1C
• InChI: InChI=1S/C36H35F3N2O11/c1-17-32(49-2)22(41-33(46)36(37,38)39)14-24(51-17)52-23-16-35(48,12-13-50-34(47)40-18-8-4-3-5-9-18)15-21-25(23)31(45)27-26(30(21)44)28(42)19-10-6-7-11-20(19)29(27)43/h3-11,17,22-24,32,44-45,48H,12-16H2,1-2H3,(H,40,47)(H,41,46)/t17-,22-,23-,24-,32+,35-/m0/s1
• InChIKey: RQKMXEHXYWCBNI-MPJNZMNPSA-N
• XLogP: 4.44
• TPSA: 189.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.67
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	5
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-[(2R,4S)-2,5,12-trihydroxy-4-[(2R,4S,5S,6S)-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 N-phenylcarbamate?

The IUPAC name of 2-[(2R,4S)-2,5,12-trihydroxy-4-[(2R,4S,5S,6S)-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 N-phenylcarbamate (CID 88726143) is 2-[(2R,4S)-2,5,12-trihydroxy-4-[(2R,4S,5S,6S)-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 N-phenylcarbamate.

What is the SMILES notation for 2-[(2R,4S)-2,5,12-trihydroxy-4-[(2R,4S,5S,6S)-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 N-phenylcarbamate?

The canonical SMILES for 2-[(2R,4S)-2,5,12-trihydroxy-4-[(2R,4S,5S,6S)-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 N-phenylcarbamate is CO[C@H]1[C@@H](NC(=O)C(F)(F)F)C[C@H](O[C@H]2C[C@](O)(CCOC(=O)Nc3ccccc3)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)O[C@H]1C.

What is the InChIKey of 2-[(2R,4S)-2,5,12-trihydroxy-4-[(2R,4S,5S,6S)-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 N-phenylcarbamate?

The InChIKey is RQKMXEHXYWCBNI-MPJNZMNPSA-N. The full InChI is InChI=1S/C36H35F3N2O11/c1-17-32(49-2)22(41-33(46)36(37,38)39)14-24(51-17)52-23-16-35(48,12-13-50-34(47)40-18-8-4-3-5-9-18)15-21-25(23)31(45)27-26(30(21)44)28(42)19-10-6-7-11-20(19)29(27)43/h3-11,17,22-24,32,44-45,48H,12-16H2,1-2H3,(H,40,47)(H,41,46)/t17-,22-,23-,24-,32+,35-/m0/s1.

What are the key properties of 2-[(2R,4S)-2,5,12-trihydroxy-4-[(2R,4S,5S,6S)-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 N-phenylcarbamate?

2-[(2R,4S)-2,5,12-trihydroxy-4-[(2R,4S,5S,6S)-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 N-phenylcarbamate has a molecular weight of 728.67 g/mol, XLogP of 4.44, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,4S)-2,5,12-trihydroxy-4-[(2R,4S,5S,6S)-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 N-phenylcarbamate is sourced from PubChem (CID 88726143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).