N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxynonan-2-yl]docosa-2,4,6,8,10,12,14,16,18,20-decaynamide

C65H57NO9 — CID 59341744

About N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxynonan-2-yl]docosa-2,4,6,8,10,12,14,16,18,20-decaynamide

N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxynonan-2-yl]docosa-2,4,6,8,10,12,14,16,18,20-decaynamide (PubChem CID 59341744) has the molecular formula C65H57NO9 and a molecular weight of 996.17 g/mol. Its IUPAC name is N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxynonan-2-yl]docosa-2,4,6,8,10,12,14,16,18,20-decaynamide.

Molecular Properties

• Compound Name: N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxynonan-2-yl]docosa-2,4,6,8,10,12,14,16,18,20-decaynamide
• PubChem CID: 59341744
• Molecular Formula: C65H57NO9
• Molecular Weight: 996.17 g/mol
• Exact Mass: 995.40
• IUPAC Name: N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxynonan-2-yl]docosa-2,4,6,8,10,12,14,16,18,20-decaynamide
• SMILES: CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC(=O)N[C@@H](COC1OC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1)[C@H](O)[C@H](O)CCCCC
• InChI: InChI=1S/C65H57NO9/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-36-46-60(68)66-57(61(69)58(67)45-27-6-4-2)51-74-65-64(73-50-56-43-34-26-35-44-56)63(72-49-55-41-32-25-33-42-55)62(71-48-54-39-30-24-31-40-54)59(75-65)52-70-47-53-37-28-23-29-38-53/h23-26,28-35,37-44,57-59,61-65,67,69H,4,6,27,45,47-52H2,1-2H3,(H,66,68)/t57-,58+,59?,61-,62?,63?,64?,65?/m0/s1
• InChIKey: SEWUBUGZFGKFEL-LZFVQFIOSA-N
• XLogP: 6.54
• TPSA: 124.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	996.17
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxynonan-2-yl]docosa-2,4,6,8,10,12,14,16,18,20-decaynamide?

The IUPAC name of N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxynonan-2-yl]docosa-2,4,6,8,10,12,14,16,18,20-decaynamide (CID 59341744) is N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxynonan-2-yl]docosa-2,4,6,8,10,12,14,16,18,20-decaynamide.

What is the SMILES notation for N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxynonan-2-yl]docosa-2,4,6,8,10,12,14,16,18,20-decaynamide?

The canonical SMILES for N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxynonan-2-yl]docosa-2,4,6,8,10,12,14,16,18,20-decaynamide is CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC(=O)N[C@@H](COC1OC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1)[C@H](O)[C@H](O)CCCCC.

What is the InChIKey of N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxynonan-2-yl]docosa-2,4,6,8,10,12,14,16,18,20-decaynamide?

The InChIKey is SEWUBUGZFGKFEL-LZFVQFIOSA-N. The full InChI is InChI=1S/C65H57NO9/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-36-46-60(68)66-57(61(69)58(67)45-27-6-4-2)51-74-65-64(73-50-56-43-34-26-35-44-56)63(72-49-55-41-32-25-33-42-55)62(71-48-54-39-30-24-31-40-54)59(75-65)52-70-47-53-37-28-23-29-38-53/h23-26,28-35,37-44,57-59,61-65,67,69H,4,6,27,45,47-52H2,1-2H3,(H,66,68)/t57-,58+,59?,61-,62?,63?,64?,65?/m0/s1.

What are the key properties of N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxynonan-2-yl]docosa-2,4,6,8,10,12,14,16,18,20-decaynamide?

N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxynonan-2-yl]docosa-2,4,6,8,10,12,14,16,18,20-decaynamide has a molecular weight of 996.17 g/mol, XLogP of 6.54, 23 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxynonan-2-yl]docosa-2,4,6,8,10,12,14,16,18,20-decaynamide is sourced from PubChem (CID 59341744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).