N-[(2S,3S,4R)-1-[[(6S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4-hydroxy-3-phenylmethoxypentan-2-yl]-11-(3,4-difluorophenyl)undecanamide

C56H67F2NO9 — CID 146997075

About N-[(2S,3S,4R)-1-[[(6S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4-hydroxy-3-phenylmethoxypentan-2-yl]-11-(3,4-difluorophenyl)undecanamide

N-[(2S,3S,4R)-1-[[(6S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4-hydroxy-3-phenylmethoxypentan-2-yl]-11-(3,4-difluorophenyl)undecanamide (PubChem CID 146997075) has the molecular formula C56H67F2NO9 and a molecular weight of 936.15 g/mol. Its IUPAC name is N-[(2S,3S,4R)-1-[[(6S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4-hydroxy-3-phenylmethoxypentan-2-yl]-11-(3,4-difluorophenyl)undecanamide.

Molecular Properties

• Compound Name: N-[(2S,3S,4R)-1-[[(6S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4-hydroxy-3-phenylmethoxypentan-2-yl]-11-(3,4-difluorophenyl)undecanamide
• PubChem CID: 146997075
• Molecular Formula: C56H67F2NO9
• Molecular Weight: 936.15 g/mol
• Exact Mass: 935.48
• IUPAC Name: N-[(2S,3S,4R)-1-[[(6S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4-hydroxy-3-phenylmethoxypentan-2-yl]-11-(3,4-difluorophenyl)undecanamide
• SMILES: C[C@@H](O)[C@@H](OCc1ccccc1)[C@H](CO[C@H]1OC2COC(c3ccccc3)O[C@@H]2C(OCc2ccccc2)C1OCc1ccccc1)NC(=O)CCCCCCCCCCc1ccc(F)c(F)c1
• InChI: InChI=1S/C56H67F2NO9/c1-40(60)51(62-35-42-23-13-8-14-24-42)48(59-50(61)31-21-7-5-3-2-4-6-12-22-41-32-33-46(57)47(58)34-41)38-65-56-54(64-37-44-27-17-10-18-28-44)53(63-36-43-25-15-9-16-26-43)52-49(67-56)39-66-55(68-52)45-29-19-11-20-30-45/h8-11,13-20,23-30,32-34,40,48-49,51-56,60H,2-7,12,21-22,31,35-39H2,1H3,(H,59,61)/t40-,48+,49?,51-,52+,53?,54?,55?,56+/m1/s1
• InChIKey: ARHMRPAJGHREBR-ULFAVUIXSA-N
• XLogP: 10.50
• TPSA: 113.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 27
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	936.15
LogP ≤ 5	10.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,4R)-1-[[(6S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4-hydroxy-3-phenylmethoxypentan-2-yl]-11-(3,4-difluorophenyl)undecanamide?

The IUPAC name of N-[(2S,3S,4R)-1-[[(6S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4-hydroxy-3-phenylmethoxypentan-2-yl]-11-(3,4-difluorophenyl)undecanamide (CID 146997075) is N-[(2S,3S,4R)-1-[[(6S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4-hydroxy-3-phenylmethoxypentan-2-yl]-11-(3,4-difluorophenyl)undecanamide.

What is the SMILES notation for N-[(2S,3S,4R)-1-[[(6S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4-hydroxy-3-phenylmethoxypentan-2-yl]-11-(3,4-difluorophenyl)undecanamide?

The canonical SMILES for N-[(2S,3S,4R)-1-[[(6S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4-hydroxy-3-phenylmethoxypentan-2-yl]-11-(3,4-difluorophenyl)undecanamide is C[C@@H](O)[C@@H](OCc1ccccc1)[C@H](CO[C@H]1OC2COC(c3ccccc3)O[C@@H]2C(OCc2ccccc2)C1OCc1ccccc1)NC(=O)CCCCCCCCCCc1ccc(F)c(F)c1.

What is the InChIKey of N-[(2S,3S,4R)-1-[[(6S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4-hydroxy-3-phenylmethoxypentan-2-yl]-11-(3,4-difluorophenyl)undecanamide?

The InChIKey is ARHMRPAJGHREBR-ULFAVUIXSA-N. The full InChI is InChI=1S/C56H67F2NO9/c1-40(60)51(62-35-42-23-13-8-14-24-42)48(59-50(61)31-21-7-5-3-2-4-6-12-22-41-32-33-46(57)47(58)34-41)38-65-56-54(64-37-44-27-17-10-18-28-44)53(63-36-43-25-15-9-16-26-43)52-49(67-56)39-66-55(68-52)45-29-19-11-20-30-45/h8-11,13-20,23-30,32-34,40,48-49,51-56,60H,2-7,12,21-22,31,35-39H2,1H3,(H,59,61)/t40-,48+,49?,51-,52+,53?,54?,55?,56+/m1/s1.

What are the key properties of N-[(2S,3S,4R)-1-[[(6S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4-hydroxy-3-phenylmethoxypentan-2-yl]-11-(3,4-difluorophenyl)undecanamide?

N-[(2S,3S,4R)-1-[[(6S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4-hydroxy-3-phenylmethoxypentan-2-yl]-11-(3,4-difluorophenyl)undecanamide has a molecular weight of 936.15 g/mol, XLogP of 10.50, 27 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S,4R)-1-[[(6S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4-hydroxy-3-phenylmethoxypentan-2-yl]-11-(3,4-difluorophenyl)undecanamide is sourced from PubChem (CID 146997075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).