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

C35H33F3N2O12 — CID 88703903

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

[(2S,4S)-2,5,12-trihydroxy-4-[(2R,4S,5S,6S)-5-hydroxy-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]methyl N-(4-methoxyphenyl)carbamate (PubChem CID 88703903) has the molecular formula C35H33F3N2O12 and a molecular weight of 730.65 g/mol. Its IUPAC name is [(2S,4S)-2,5,12-trihydroxy-4-[(2R,4S,5S,6S)-5-hydroxy-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]methyl N-(4-methoxyphenyl)carbamate.

Molecular Properties

• Compound Name: [(2S,4S)-2,5,12-trihydroxy-4-[(2R,4S,5S,6S)-5-hydroxy-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]methyl N-(4-methoxyphenyl)carbamate
• PubChem CID: 88703903
• Molecular Formula: C35H33F3N2O12
• Molecular Weight: 730.65 g/mol
• Exact Mass: 730.20
• IUPAC Name: [(2S,4S)-2,5,12-trihydroxy-4-[(2R,4S,5S,6S)-5-hydroxy-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]methyl N-(4-methoxyphenyl)carbamate
• SMILES: COc1ccc(NC(=O)OC[C@]2(O)Cc3c(O)c4c(c(O)c3[C@@H](O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O3)C2)C(=O)c2ccccc2C4=O)cc1
• InChI: InChI=1S/C35H33F3N2O12/c1-15-27(41)21(40-32(46)35(36,37)38)11-23(51-15)52-22-13-34(48,14-50-33(47)39-16-7-9-17(49-2)10-8-16)12-20-24(22)31(45)26-25(30(20)44)28(42)18-5-3-4-6-19(18)29(26)43/h3-10,15,21-23,27,41,44-45,48H,11-14H2,1-2H3,(H,39,47)(H,40,46)/t15-,21-,22-,23-,27+,34-/m0/s1
• InChIKey: AMIFAFOQMPVTRK-QVCZFYFNSA-N
• XLogP: 3.41
• TPSA: 210.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	730.65
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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

The IUPAC name of [(2S,4S)-2,5,12-trihydroxy-4-[(2R,4S,5S,6S)-5-hydroxy-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]methyl N-(4-methoxyphenyl)carbamate (CID 88703903) is [(2S,4S)-2,5,12-trihydroxy-4-[(2R,4S,5S,6S)-5-hydroxy-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]methyl N-(4-methoxyphenyl)carbamate.

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

The canonical SMILES for [(2S,4S)-2,5,12-trihydroxy-4-[(2R,4S,5S,6S)-5-hydroxy-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]methyl N-(4-methoxyphenyl)carbamate is COc1ccc(NC(=O)OC[C@]2(O)Cc3c(O)c4c(c(O)c3[C@@H](O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O3)C2)C(=O)c2ccccc2C4=O)cc1.

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

The InChIKey is AMIFAFOQMPVTRK-QVCZFYFNSA-N. The full InChI is InChI=1S/C35H33F3N2O12/c1-15-27(41)21(40-32(46)35(36,37)38)11-23(51-15)52-22-13-34(48,14-50-33(47)39-16-7-9-17(49-2)10-8-16)12-20-24(22)31(45)26-25(30(20)44)28(42)18-5-3-4-6-19(18)29(26)43/h3-10,15,21-23,27,41,44-45,48H,11-14H2,1-2H3,(H,39,47)(H,40,46)/t15-,21-,22-,23-,27+,34-/m0/s1.

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

[(2S,4S)-2,5,12-trihydroxy-4-[(2R,4S,5S,6S)-5-hydroxy-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]methyl N-(4-methoxyphenyl)carbamate has a molecular weight of 730.65 g/mol, XLogP of 3.41, 7 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4S)-2,5,12-trihydroxy-4-[(2R,4S,5S,6S)-5-hydroxy-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]methyl N-(4-methoxyphenyl)carbamate is sourced from PubChem (CID 88703903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).