benzyl N-[(E,2S)-3-oxo-1-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]carbamate

C60H75NO9 — CID 102327330

About benzyl N-[(E,2S)-3-oxo-1-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]carbamate

benzyl N-[(E,2S)-3-oxo-1-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]carbamate (PubChem CID 102327330) has the molecular formula C60H75NO9 and a molecular weight of 954.26 g/mol. Its IUPAC name is benzyl N-[(E,2S)-3-oxo-1-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(E,2S)-3-oxo-1-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]carbamate
• PubChem CID: 102327330
• Molecular Formula: C60H75NO9
• Molecular Weight: 954.26 g/mol
• Exact Mass: 953.54
• IUPAC Name: benzyl N-[(E,2S)-3-oxo-1-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]carbamate
• SMILES: CCCCCCCCCCCCC/C=C/C(=O)[C@H](COC1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C60H75NO9/c1-2-3-4-5-6-7-8-9-10-11-12-13-29-40-54(62)53(61-60(63)69-45-52-38-27-18-28-39-52)46-68-59-58(67-44-51-36-25-17-26-37-51)57(66-43-50-34-23-16-24-35-50)56(65-42-49-32-21-15-22-33-49)55(70-59)47-64-41-48-30-19-14-20-31-48/h14-40,53,55-59H,2-13,41-47H2,1H3,(H,61,63)/b40-29+/t53-,55+,56+,57-,58+,59?/m0/s1
• InChIKey: BZJBFJHWNJFMLN-IGGYWPFCSA-N
• XLogP: 12.82
• TPSA: 110.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 33
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	954.26
LogP ≤ 5	12.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(E,2S)-3-oxo-1-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]carbamate?

The IUPAC name of benzyl N-[(E,2S)-3-oxo-1-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]carbamate (CID 102327330) is benzyl N-[(E,2S)-3-oxo-1-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(E,2S)-3-oxo-1-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]carbamate?

The canonical SMILES for benzyl N-[(E,2S)-3-oxo-1-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]carbamate is CCCCCCCCCCCCC/C=C/C(=O)[C@H](COC1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)NC(=O)OCc1ccccc1.

What is the InChIKey of benzyl N-[(E,2S)-3-oxo-1-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]carbamate?

The InChIKey is BZJBFJHWNJFMLN-IGGYWPFCSA-N. The full InChI is InChI=1S/C60H75NO9/c1-2-3-4-5-6-7-8-9-10-11-12-13-29-40-54(62)53(61-60(63)69-45-52-38-27-18-28-39-52)46-68-59-58(67-44-51-36-25-17-26-37-51)57(66-43-50-34-23-16-24-35-50)56(65-42-49-32-21-15-22-33-49)55(70-59)47-64-41-48-30-19-14-20-31-48/h14-40,53,55-59H,2-13,41-47H2,1H3,(H,61,63)/b40-29+/t53-,55+,56+,57-,58+,59?/m0/s1.

What are the key properties of benzyl N-[(E,2S)-3-oxo-1-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]carbamate?

benzyl N-[(E,2S)-3-oxo-1-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]carbamate has a molecular weight of 954.26 g/mol, XLogP of 12.82, 33 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(E,2S)-3-oxo-1-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]carbamate is sourced from PubChem (CID 102327330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).