[(2S,3S,4R)-2-[[(2R)-2-acetyloxyhexacosanoyl]amino]-3-benzoyloxy-1-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxynonadecan-4-yl] benzoate

C95H135NO13 — CID 10441575

About [(2S,3S,4R)-2-[[(2R)-2-acetyloxyhexacosanoyl]amino]-3-benzoyloxy-1-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxynonadecan-4-yl] benzoate

[(2S,3S,4R)-2-[[(2R)-2-acetyloxyhexacosanoyl]amino]-3-benzoyloxy-1-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxynonadecan-4-yl] benzoate (PubChem CID 10441575) has the molecular formula C95H135NO13 and a molecular weight of 1499.12 g/mol. Its IUPAC name is [(2S,3S,4R)-2-[[(2R)-2-acetyloxyhexacosanoyl]amino]-3-benzoyloxy-1-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxynonadecan-4-yl] benzoate.

Molecular Properties

• Compound Name: [(2S,3S,4R)-2-[[(2R)-2-acetyloxyhexacosanoyl]amino]-3-benzoyloxy-1-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxynonadecan-4-yl] benzoate
• PubChem CID: 10441575
• Molecular Formula: C95H135NO13
• Molecular Weight: 1499.12 g/mol
• Exact Mass: 1497.99
• IUPAC Name: [(2S,3S,4R)-2-[[(2R)-2-acetyloxyhexacosanoyl]amino]-3-benzoyloxy-1-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxynonadecan-4-yl] benzoate
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCC[C@@H](OC(C)=O)C(=O)N[C@@H](CO[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)[C@H](OC(=O)c1ccccc1)[C@@H](CCCCCCCCCCCCCCC)OC(=O)c1ccccc1
• InChI: InChI=1S/C95H135NO13/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-28-30-32-34-36-56-70-86(106-77(3)97)92(98)96-84(88(109-94(100)83-67-53-42-54-68-83)85(107-93(99)82-65-51-41-52-66-82)69-55-35-33-31-29-27-17-15-13-11-9-7-5-2)75-105-95-91(104-74-81-63-49-40-50-64-81)90(103-73-80-61-47-39-48-62-80)89(102-72-79-59-45-38-46-60-79)87(108-95)76-101-71-78-57-43-37-44-58-78/h37-54,57-68,84-91,95H,4-36,55-56,69-76H2,1-3H3,(H,96,98)/t84-,85+,86+,87+,88-,89-,90-,91+,95-/m0/s1
• InChIKey: YYAVMUXXOQWQCA-NCCFIMBFSA-N
• XLogP: 23.04
• TPSA: 163.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 62
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1499.12
LogP ≤ 5	23.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R)-2-[[(2R)-2-acetyloxyhexacosanoyl]amino]-3-benzoyloxy-1-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxynonadecan-4-yl] benzoate?

The IUPAC name of [(2S,3S,4R)-2-[[(2R)-2-acetyloxyhexacosanoyl]amino]-3-benzoyloxy-1-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxynonadecan-4-yl] benzoate (CID 10441575) is [(2S,3S,4R)-2-[[(2R)-2-acetyloxyhexacosanoyl]amino]-3-benzoyloxy-1-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxynonadecan-4-yl] benzoate.

What is the SMILES notation for [(2S,3S,4R)-2-[[(2R)-2-acetyloxyhexacosanoyl]amino]-3-benzoyloxy-1-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxynonadecan-4-yl] benzoate?

The canonical SMILES for [(2S,3S,4R)-2-[[(2R)-2-acetyloxyhexacosanoyl]amino]-3-benzoyloxy-1-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxynonadecan-4-yl] benzoate is CCCCCCCCCCCCCCCCCCCCCCCC[C@@H](OC(C)=O)C(=O)N[C@@H](CO[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)[C@H](OC(=O)c1ccccc1)[C@@H](CCCCCCCCCCCCCCC)OC(=O)c1ccccc1.

What is the InChIKey of [(2S,3S,4R)-2-[[(2R)-2-acetyloxyhexacosanoyl]amino]-3-benzoyloxy-1-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxynonadecan-4-yl] benzoate?

The InChIKey is YYAVMUXXOQWQCA-NCCFIMBFSA-N. The full InChI is InChI=1S/C95H135NO13/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-28-30-32-34-36-56-70-86(106-77(3)97)92(98)96-84(88(109-94(100)83-67-53-42-54-68-83)85(107-93(99)82-65-51-41-52-66-82)69-55-35-33-31-29-27-17-15-13-11-9-7-5-2)75-105-95-91(104-74-81-63-49-40-50-64-81)90(103-73-80-61-47-39-48-62-80)89(102-72-79-59-45-38-46-60-79)87(108-95)76-101-71-78-57-43-37-44-58-78/h37-54,57-68,84-91,95H,4-36,55-56,69-76H2,1-3H3,(H,96,98)/t84-,85+,86+,87+,88-,89-,90-,91+,95-/m0/s1.

What are the key properties of [(2S,3S,4R)-2-[[(2R)-2-acetyloxyhexacosanoyl]amino]-3-benzoyloxy-1-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxynonadecan-4-yl] benzoate?

[(2S,3S,4R)-2-[[(2R)-2-acetyloxyhexacosanoyl]amino]-3-benzoyloxy-1-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxynonadecan-4-yl] benzoate has a molecular weight of 1499.12 g/mol, XLogP of 23.04, 62 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R)-2-[[(2R)-2-acetyloxyhexacosanoyl]amino]-3-benzoyloxy-1-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxynonadecan-4-yl] benzoate is sourced from PubChem (CID 10441575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).