[(3S,4R,6R)-2-(hydroxymethyl)-6-[(6R)-4-oxo-6-(8-phenyloctoxy)heptadecoxy]-4,5-bis[[(3R)-3-(8-phenyloctoxy)tetradecanoyl]amino]oxan-3-yl] hydrogen sulfate

C93H158N2O13S — CID 167584525

About [(3S,4R,6R)-2-(hydroxymethyl)-6-[(6R)-4-oxo-6-(8-phenyloctoxy)heptadecoxy]-4,5-bis[[(3R)-3-(8-phenyloctoxy)tetradecanoyl]amino]oxan-3-yl] hydrogen sulfate

[(3S,4R,6R)-2-(hydroxymethyl)-6-[(6R)-4-oxo-6-(8-phenyloctoxy)heptadecoxy]-4,5-bis[[(3R)-3-(8-phenyloctoxy)tetradecanoyl]amino]oxan-3-yl] hydrogen sulfate (PubChem CID 167584525) has the molecular formula C93H158N2O13S and a molecular weight of 1544.35 g/mol. Its IUPAC name is [(3S,4R,6R)-2-(hydroxymethyl)-6-[(6R)-4-oxo-6-(8-phenyloctoxy)heptadecoxy]-4,5-bis[[(3R)-3-(8-phenyloctoxy)tetradecanoyl]amino]oxan-3-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [(3S,4R,6R)-2-(hydroxymethyl)-6-[(6R)-4-oxo-6-(8-phenyloctoxy)heptadecoxy]-4,5-bis[[(3R)-3-(8-phenyloctoxy)tetradecanoyl]amino]oxan-3-yl] hydrogen sulfate
• PubChem CID: 167584525
• Molecular Formula: C93H158N2O13S
• Molecular Weight: 1544.35 g/mol
• Exact Mass: 1543.15
• IUPAC Name: [(3S,4R,6R)-2-(hydroxymethyl)-6-[(6R)-4-oxo-6-(8-phenyloctoxy)heptadecoxy]-4,5-bis[[(3R)-3-(8-phenyloctoxy)tetradecanoyl]amino]oxan-3-yl] hydrogen sulfate
• SMILES: CCCCCCCCCCC[C@H](CC(=O)CCCO[C@@H]1OC(CO)[C@@H](OS(=O)(=O)O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OCCCCCCCCc2ccccc2)C1NC(=O)C[C@@H](CCCCCCCCCCC)OCCCCCCCCc1ccccc1)OCCCCCCCCc1ccccc1
• InChI: InChI=1S/C93H158N2O13S/c1-4-7-10-13-16-19-22-34-52-69-84(103-72-55-37-28-25-31-43-59-80-62-46-40-47-63-80)76-83(97)68-58-75-106-93-91(95-89(99)78-86(71-54-36-24-21-18-15-12-9-6-3)105-74-57-39-30-27-33-45-61-82-66-50-42-51-67-82)90(92(87(79-96)107-93)108-109(100,101)102)94-88(98)77-85(70-53-35-23-20-17-14-11-8-5-2)104-73-56-38-29-26-32-44-60-81-64-48-41-49-65-81/h40-42,46-51,62-67,84-87,90-93,96H,4-39,43-45,52-61,68-79H2,1-3H3,(H,94,98)(H,95,99)(H,100,101,102)/t84-,85-,86-,87?,90-,91?,92-,93-/m1/s1
• InChIKey: BWUBWPYXOPWSAK-HMMFBURJSA-N
• XLogP: 23.07
• TPSA: 205.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 76
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1544.35
LogP ≤ 5	23.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,6R)-2-(hydroxymethyl)-6-[(6R)-4-oxo-6-(8-phenyloctoxy)heptadecoxy]-4,5-bis[[(3R)-3-(8-phenyloctoxy)tetradecanoyl]amino]oxan-3-yl] hydrogen sulfate?

The IUPAC name of [(3S,4R,6R)-2-(hydroxymethyl)-6-[(6R)-4-oxo-6-(8-phenyloctoxy)heptadecoxy]-4,5-bis[[(3R)-3-(8-phenyloctoxy)tetradecanoyl]amino]oxan-3-yl] hydrogen sulfate (CID 167584525) is [(3S,4R,6R)-2-(hydroxymethyl)-6-[(6R)-4-oxo-6-(8-phenyloctoxy)heptadecoxy]-4,5-bis[[(3R)-3-(8-phenyloctoxy)tetradecanoyl]amino]oxan-3-yl] hydrogen sulfate.

What is the SMILES notation for [(3S,4R,6R)-2-(hydroxymethyl)-6-[(6R)-4-oxo-6-(8-phenyloctoxy)heptadecoxy]-4,5-bis[[(3R)-3-(8-phenyloctoxy)tetradecanoyl]amino]oxan-3-yl] hydrogen sulfate?

The canonical SMILES for [(3S,4R,6R)-2-(hydroxymethyl)-6-[(6R)-4-oxo-6-(8-phenyloctoxy)heptadecoxy]-4,5-bis[[(3R)-3-(8-phenyloctoxy)tetradecanoyl]amino]oxan-3-yl] hydrogen sulfate is CCCCCCCCCCC[C@H](CC(=O)CCCO[C@@H]1OC(CO)[C@@H](OS(=O)(=O)O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OCCCCCCCCc2ccccc2)C1NC(=O)C[C@@H](CCCCCCCCCCC)OCCCCCCCCc1ccccc1)OCCCCCCCCc1ccccc1.

What is the InChIKey of [(3S,4R,6R)-2-(hydroxymethyl)-6-[(6R)-4-oxo-6-(8-phenyloctoxy)heptadecoxy]-4,5-bis[[(3R)-3-(8-phenyloctoxy)tetradecanoyl]amino]oxan-3-yl] hydrogen sulfate?

The InChIKey is BWUBWPYXOPWSAK-HMMFBURJSA-N. The full InChI is InChI=1S/C93H158N2O13S/c1-4-7-10-13-16-19-22-34-52-69-84(103-72-55-37-28-25-31-43-59-80-62-46-40-47-63-80)76-83(97)68-58-75-106-93-91(95-89(99)78-86(71-54-36-24-21-18-15-12-9-6-3)105-74-57-39-30-27-33-45-61-82-66-50-42-51-67-82)90(92(87(79-96)107-93)108-109(100,101)102)94-88(98)77-85(70-53-35-23-20-17-14-11-8-5-2)104-73-56-38-29-26-32-44-60-81-64-48-41-49-65-81/h40-42,46-51,62-67,84-87,90-93,96H,4-39,43-45,52-61,68-79H2,1-3H3,(H,94,98)(H,95,99)(H,100,101,102)/t84-,85-,86-,87?,90-,91?,92-,93-/m1/s1.

What are the key properties of [(3S,4R,6R)-2-(hydroxymethyl)-6-[(6R)-4-oxo-6-(8-phenyloctoxy)heptadecoxy]-4,5-bis[[(3R)-3-(8-phenyloctoxy)tetradecanoyl]amino]oxan-3-yl] hydrogen sulfate?

[(3S,4R,6R)-2-(hydroxymethyl)-6-[(6R)-4-oxo-6-(8-phenyloctoxy)heptadecoxy]-4,5-bis[[(3R)-3-(8-phenyloctoxy)tetradecanoyl]amino]oxan-3-yl] hydrogen sulfate has a molecular weight of 1544.35 g/mol, XLogP of 23.07, 76 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4R,6R)-2-(hydroxymethyl)-6-[(6R)-4-oxo-6-(8-phenyloctoxy)heptadecoxy]-4,5-bis[[(3R)-3-(8-phenyloctoxy)tetradecanoyl]amino]oxan-3-yl] hydrogen sulfate is sourced from PubChem (CID 167584525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).