N-[(2R)-1-[[(6S,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]-4-[methoxy(phenyl)methoxy]-3-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethoxy]butan-2-yl]undecanamide

C62H80F3N3O11Si — CID 88909793

About N-[(2R)-1-[[(6S,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]-4-[methoxy(phenyl)methoxy]-3-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethoxy]butan-2-yl]undecanamide

N-[(2R)-1-[[(6S,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]-4-[methoxy(phenyl)methoxy]-3-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethoxy]butan-2-yl]undecanamide (PubChem CID 88909793) has the molecular formula C62H80F3N3O11Si and a molecular weight of 1128.41 g/mol. Its IUPAC name is N-[(2R)-1-[[(6S,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]-4-[methoxy(phenyl)methoxy]-3-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethoxy]butan-2-yl]undecanamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[[(6S,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]-4-[methoxy(phenyl)methoxy]-3-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethoxy]butan-2-yl]undecanamide
• PubChem CID: 88909793
• Molecular Formula: C62H80F3N3O11Si
• Molecular Weight: 1128.41 g/mol
• Exact Mass: 1127.55
• IUPAC Name: N-[(2R)-1-[[(6S,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]-4-[methoxy(phenyl)methoxy]-3-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethoxy]butan-2-yl]undecanamide
• SMILES: CCCCCCCCCCC(=O)N[C@H](CO[C@H]1OC2COC(c3ccccc3)O[C@@H]2C(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1O)C(COC(OC)c1ccccc1)OCCNC(=O)Nc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C62H80F3N3O11Si/c1-6-7-8-9-10-11-12-25-37-53(69)68-50(51(42-75-57(72-5)44-27-17-13-18-28-44)73-39-38-66-60(71)67-47-32-26-31-46(40-47)62(63,64)65)41-74-59-54(70)56(55-52(77-59)43-76-58(78-55)45-29-19-14-20-30-45)79-80(61(2,3)4,48-33-21-15-22-34-48)49-35-23-16-24-36-49/h13-24,26-36,40,50-52,54-59,70H,6-12,25,37-39,41-43H2,1-5H3,(H,68,69)(H2,66,67,71)/t50-,51?,52?,54?,55+,56?,57?,58?,59+/m1/s1
• InChIKey: RMIHQFKDVUYHCX-CBLFXOKQSA-N
• XLogP: 10.75
• TPSA: 164.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 29
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1128.41
LogP ≤ 5	10.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[[(6S,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]-4-[methoxy(phenyl)methoxy]-3-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethoxy]butan-2-yl]undecanamide?

The IUPAC name of N-[(2R)-1-[[(6S,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]-4-[methoxy(phenyl)methoxy]-3-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethoxy]butan-2-yl]undecanamide (CID 88909793) is N-[(2R)-1-[[(6S,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]-4-[methoxy(phenyl)methoxy]-3-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethoxy]butan-2-yl]undecanamide.

What is the SMILES notation for N-[(2R)-1-[[(6S,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]-4-[methoxy(phenyl)methoxy]-3-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethoxy]butan-2-yl]undecanamide?

The canonical SMILES for N-[(2R)-1-[[(6S,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]-4-[methoxy(phenyl)methoxy]-3-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethoxy]butan-2-yl]undecanamide is CCCCCCCCCCC(=O)N[C@H](CO[C@H]1OC2COC(c3ccccc3)O[C@@H]2C(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1O)C(COC(OC)c1ccccc1)OCCNC(=O)Nc1cccc(C(F)(F)F)c1.

What is the InChIKey of N-[(2R)-1-[[(6S,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]-4-[methoxy(phenyl)methoxy]-3-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethoxy]butan-2-yl]undecanamide?

The InChIKey is RMIHQFKDVUYHCX-CBLFXOKQSA-N. The full InChI is InChI=1S/C62H80F3N3O11Si/c1-6-7-8-9-10-11-12-25-37-53(69)68-50(51(42-75-57(72-5)44-27-17-13-18-28-44)73-39-38-66-60(71)67-47-32-26-31-46(40-47)62(63,64)65)41-74-59-54(70)56(55-52(77-59)43-76-58(78-55)45-29-19-14-20-30-45)79-80(61(2,3)4,48-33-21-15-22-34-48)49-35-23-16-24-36-49/h13-24,26-36,40,50-52,54-59,70H,6-12,25,37-39,41-43H2,1-5H3,(H,68,69)(H2,66,67,71)/t50-,51?,52?,54?,55+,56?,57?,58?,59+/m1/s1.

What are the key properties of N-[(2R)-1-[[(6S,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]-4-[methoxy(phenyl)methoxy]-3-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethoxy]butan-2-yl]undecanamide?

N-[(2R)-1-[[(6S,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]-4-[methoxy(phenyl)methoxy]-3-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethoxy]butan-2-yl]undecanamide has a molecular weight of 1128.41 g/mol, XLogP of 10.75, 29 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[[(6S,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]-4-[methoxy(phenyl)methoxy]-3-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethoxy]butan-2-yl]undecanamide is sourced from PubChem (CID 88909793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).