N-[(2S,3S,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-1-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-9-[di(nonyl)amino]nonanamide

C95H142N2O11 — CID 139250682

About N-[(2S,3S,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-1-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-9-[di(nonyl)amino]nonanamide

N-[(2S,3S,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-1-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-9-[di(nonyl)amino]nonanamide (PubChem CID 139250682) has the molecular formula C95H142N2O11 and a molecular weight of 1488.18 g/mol. Its IUPAC name is N-[(2S,3S,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-1-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-9-[di(nonyl)amino]nonanamide.

Molecular Properties

• Compound Name: N-[(2S,3S,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-1-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-9-[di(nonyl)amino]nonanamide
• PubChem CID: 139250682
• Molecular Formula: C95H142N2O11
• Molecular Weight: 1488.18 g/mol
• Exact Mass: 1487.06
• IUPAC Name: N-[(2S,3S,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-1-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-9-[di(nonyl)amino]nonanamide
• SMILES: CCCCCCCCCCCCCC[C@@H](OCc1ccc(OC)cc1)[C@@H](OCc1ccc(OC)cc1)[C@H](CO[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)NC(=O)CCCCCCCCN(CCCCCCCCC)CCCCCCCCC
• InChI: InChI=1S/C95H142N2O11/c1-6-9-12-15-18-19-20-21-22-23-28-45-58-88(102-72-83-60-64-85(99-4)65-61-83)91(103-76-84-62-66-86(100-5)67-63-84)87(96-90(98)59-46-29-24-27-32-49-70-97(68-47-30-25-16-13-10-7-2)69-48-31-26-17-14-11-8-3)77-107-95-94(106-75-82-56-43-36-44-57-82)93(105-74-81-54-41-35-42-55-81)92(104-73-80-52-39-34-40-53-80)89(108-95)78-101-71-79-50-37-33-38-51-79/h33-44,50-57,60-67,87-89,91-95H,6-32,45-49,58-59,68-78H2,1-5H3,(H,96,98)/t87-,88+,89+,91-,92-,93-,94+,95-/m0/s1
• InChIKey: BWAGBXNRAYOJIK-IFLUEJMCSA-N
• XLogP: 23.00
• TPSA: 124.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 65
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1488.18
LogP ≤ 5	23.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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)-3,4-bis[(4-methoxyphenyl)methoxy]-1-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-9-[di(nonyl)amino]nonanamide?

The IUPAC name of N-[(2S,3S,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-1-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-9-[di(nonyl)amino]nonanamide (CID 139250682) is N-[(2S,3S,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-1-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-9-[di(nonyl)amino]nonanamide.

What is the SMILES notation for N-[(2S,3S,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-1-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-9-[di(nonyl)amino]nonanamide?

The canonical SMILES for N-[(2S,3S,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-1-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-9-[di(nonyl)amino]nonanamide is CCCCCCCCCCCCCC[C@@H](OCc1ccc(OC)cc1)[C@@H](OCc1ccc(OC)cc1)[C@H](CO[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)NC(=O)CCCCCCCCN(CCCCCCCCC)CCCCCCCCC.

What is the InChIKey of N-[(2S,3S,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-1-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-9-[di(nonyl)amino]nonanamide?

The InChIKey is BWAGBXNRAYOJIK-IFLUEJMCSA-N. The full InChI is InChI=1S/C95H142N2O11/c1-6-9-12-15-18-19-20-21-22-23-28-45-58-88(102-72-83-60-64-85(99-4)65-61-83)91(103-76-84-62-66-86(100-5)67-63-84)87(96-90(98)59-46-29-24-27-32-49-70-97(68-47-30-25-16-13-10-7-2)69-48-31-26-17-14-11-8-3)77-107-95-94(106-75-82-56-43-36-44-57-82)93(105-74-81-54-41-35-42-55-81)92(104-73-80-52-39-34-40-53-80)89(108-95)78-101-71-79-50-37-33-38-51-79/h33-44,50-57,60-67,87-89,91-95H,6-32,45-49,58-59,68-78H2,1-5H3,(H,96,98)/t87-,88+,89+,91-,92-,93-,94+,95-/m0/s1.

What are the key properties of N-[(2S,3S,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-1-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-9-[di(nonyl)amino]nonanamide?

N-[(2S,3S,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-1-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-9-[di(nonyl)amino]nonanamide has a molecular weight of 1488.18 g/mol, XLogP of 23.00, 65 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-1-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-9-[di(nonyl)amino]nonanamide is sourced from PubChem (CID 139250682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).