N-[(2S,3S,4R,6R)-6-[[(1S,3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide

C35H42F3NO12Si — CID 140868304

About N-[(2S,3S,4R,6R)-6-[[(1S,3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide

N-[(2S,3S,4R,6R)-6-[[(1S,3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide (PubChem CID 140868304) has the molecular formula C35H42F3NO12Si and a molecular weight of 753.80 g/mol. Its IUPAC name is N-[(2S,3S,4R,6R)-6-[[(1S,3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-3,5,12-trihydroxy-10-methoxy-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-[(2S,3S,4R,6R)-6-[[(1S,3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide
• PubChem CID: 140868304
• Molecular Formula: C35H42F3NO12Si
• Molecular Weight: 753.80 g/mol
• Exact Mass: 753.24
• IUPAC Name: N-[(2S,3S,4R,6R)-6-[[(1S,3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO[Si](C)(C)C(C)(C)C)C[C@@H]3O[C@H]1C[C@@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O1
• InChI: InChI=1S/C35H42F3NO12Si/c1-15-27(41)18(39-32(46)35(36,37)38)11-22(50-15)51-20-13-34(47,21(40)14-49-52(6,7)33(2,3)4)12-17-24(20)31(45)26-25(29(17)43)28(42)16-9-8-10-19(48-5)23(16)30(26)44/h8-10,15,18,20,22,27,41,43,45,47H,11-14H2,1-7H3,(H,39,46)/t15-,18+,20-,22-,27+,34-/m0/s1
• InChIKey: IJUAKMXOOVCLEV-PATCZXNJSA-N
• XLogP: 3.75
• TPSA: 198.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.80
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,4R,6R)-6-[[(1S,3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-3,5,12-trihydroxy-10-methoxy-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-[(2S,3S,4R,6R)-6-[[(1S,3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide (CID 140868304) is N-[(2S,3S,4R,6R)-6-[[(1S,3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-3,5,12-trihydroxy-10-methoxy-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-[(2S,3S,4R,6R)-6-[[(1S,3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-3,5,12-trihydroxy-10-methoxy-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-[(2S,3S,4R,6R)-6-[[(1S,3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO[Si](C)(C)C(C)(C)C)C[C@@H]3O[C@H]1C[C@@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O1.

What is the InChIKey of N-[(2S,3S,4R,6R)-6-[[(1S,3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide?

The InChIKey is IJUAKMXOOVCLEV-PATCZXNJSA-N. The full InChI is InChI=1S/C35H42F3NO12Si/c1-15-27(41)18(39-32(46)35(36,37)38)11-22(50-15)51-20-13-34(47,21(40)14-49-52(6,7)33(2,3)4)12-17-24(20)31(45)26-25(29(17)43)28(42)16-9-8-10-19(48-5)23(16)30(26)44/h8-10,15,18,20,22,27,41,43,45,47H,11-14H2,1-7H3,(H,39,46)/t15-,18+,20-,22-,27+,34-/m0/s1.

What are the key properties of N-[(2S,3S,4R,6R)-6-[[(1S,3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide?

N-[(2S,3S,4R,6R)-6-[[(1S,3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-3,5,12-trihydroxy-10-methoxy-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 753.80 g/mol, XLogP of 3.75, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S,4R,6R)-6-[[(1S,3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-3,5,12-trihydroxy-10-methoxy-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 140868304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).