N-[(3S,4R)-4-[[(6S,8R,8aS)-8-[tert-butyl(diphenyl)silyl]oxy-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-ethyl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-3-yl]undecanamide

C55H72F3N3O9Si — CID 88979139

About N-[(3S,4R)-4-[[(6S,8R,8aS)-8-[tert-butyl(diphenyl)silyl]oxy-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-ethyl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-3-yl]undecanamide

N-[(3S,4R)-4-[[(6S,8R,8aS)-8-[tert-butyl(diphenyl)silyl]oxy-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-ethyl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-3-yl]undecanamide (PubChem CID 88979139) has the molecular formula C55H72F3N3O9Si and a molecular weight of 1004.27 g/mol. Its IUPAC name is N-[(3S,4R)-4-[[(6S,8R,8aS)-8-[tert-butyl(diphenyl)silyl]oxy-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-ethyl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-3-yl]undecanamide.

Molecular Properties

• Compound Name: N-[(3S,4R)-4-[[(6S,8R,8aS)-8-[tert-butyl(diphenyl)silyl]oxy-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-ethyl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-3-yl]undecanamide
• PubChem CID: 88979139
• Molecular Formula: C55H72F3N3O9Si
• Molecular Weight: 1004.27 g/mol
• Exact Mass: 1003.50
• IUPAC Name: N-[(3S,4R)-4-[[(6S,8R,8aS)-8-[tert-butyl(diphenyl)silyl]oxy-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-ethyl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-3-yl]undecanamide
• SMILES: CCCCCCCCCCC(=O)N[C@H]1C(CC)OCC(NC(=O)Nc2cccc(C(F)(F)F)c2)[C@H]1O[C@H]1OC2COC(c3ccccc3)O[C@@H]2[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1O
• InChI: InChI=1S/C55H72F3N3O9Si/c1-6-8-9-10-11-12-13-23-33-45(62)61-46-43(7-2)65-35-42(60-53(64)59-39-28-24-27-38(34-39)55(56,57)58)48(46)68-52-47(63)50(49-44(67-52)36-66-51(69-49)37-25-17-14-18-26-37)70-71(54(3,4)5,40-29-19-15-20-30-40)41-31-21-16-22-32-41/h14-22,24-32,34,42-44,46-52,63H,6-13,23,33,35-36H2,1-5H3,(H,61,62)(H2,59,60,64)/t42?,43?,44?,46-,47?,48+,49-,50+,51?,52+/m0/s1
• InChIKey: HPMLFOCSSZLCEA-UAGVMGOWSA-N
• XLogP: 9.55
• TPSA: 145.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1004.27
LogP ≤ 5	9.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-[[(6S,8R,8aS)-8-[tert-butyl(diphenyl)silyl]oxy-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-ethyl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-3-yl]undecanamide?

The IUPAC name of N-[(3S,4R)-4-[[(6S,8R,8aS)-8-[tert-butyl(diphenyl)silyl]oxy-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-ethyl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-3-yl]undecanamide (CID 88979139) is N-[(3S,4R)-4-[[(6S,8R,8aS)-8-[tert-butyl(diphenyl)silyl]oxy-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-ethyl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-3-yl]undecanamide.

What is the SMILES notation for N-[(3S,4R)-4-[[(6S,8R,8aS)-8-[tert-butyl(diphenyl)silyl]oxy-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-ethyl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-3-yl]undecanamide?

The canonical SMILES for N-[(3S,4R)-4-[[(6S,8R,8aS)-8-[tert-butyl(diphenyl)silyl]oxy-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-ethyl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-3-yl]undecanamide is CCCCCCCCCCC(=O)N[C@H]1C(CC)OCC(NC(=O)Nc2cccc(C(F)(F)F)c2)[C@H]1O[C@H]1OC2COC(c3ccccc3)O[C@@H]2[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1O.

What is the InChIKey of N-[(3S,4R)-4-[[(6S,8R,8aS)-8-[tert-butyl(diphenyl)silyl]oxy-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-ethyl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-3-yl]undecanamide?

The InChIKey is HPMLFOCSSZLCEA-UAGVMGOWSA-N. The full InChI is InChI=1S/C55H72F3N3O9Si/c1-6-8-9-10-11-12-13-23-33-45(62)61-46-43(7-2)65-35-42(60-53(64)59-39-28-24-27-38(34-39)55(56,57)58)48(46)68-52-47(63)50(49-44(67-52)36-66-51(69-49)37-25-17-14-18-26-37)70-71(54(3,4)5,40-29-19-15-20-30-40)41-31-21-16-22-32-41/h14-22,24-32,34,42-44,46-52,63H,6-13,23,33,35-36H2,1-5H3,(H,61,62)(H2,59,60,64)/t42?,43?,44?,46-,47?,48+,49-,50+,51?,52+/m0/s1.

What are the key properties of N-[(3S,4R)-4-[[(6S,8R,8aS)-8-[tert-butyl(diphenyl)silyl]oxy-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-ethyl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-3-yl]undecanamide?

N-[(3S,4R)-4-[[(6S,8R,8aS)-8-[tert-butyl(diphenyl)silyl]oxy-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-ethyl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-3-yl]undecanamide has a molecular weight of 1004.27 g/mol, XLogP of 9.55, 20 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,4R)-4-[[(6S,8R,8aS)-8-[tert-butyl(diphenyl)silyl]oxy-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-ethyl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-3-yl]undecanamide is sourced from PubChem (CID 88979139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).