[(1S,3R,4S)-3-[(2R,4R,5R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-hydroxy-4,5,6-tris(phenylmethoxy)cyclohexyl] hexadecanoate

C70H87N3O11 — CID 91595805

About [(1S,3R,4S)-3-[(2R,4R,5R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-hydroxy-4,5,6-tris(phenylmethoxy)cyclohexyl] hexadecanoate

[(1S,3R,4S)-3-[(2R,4R,5R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-hydroxy-4,5,6-tris(phenylmethoxy)cyclohexyl] hexadecanoate (PubChem CID 91595805) has the molecular formula C70H87N3O11 and a molecular weight of 1146.48 g/mol. Its IUPAC name is [(1S,3R,4S)-3-[(2R,4R,5R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-hydroxy-4,5,6-tris(phenylmethoxy)cyclohexyl] hexadecanoate.

Molecular Properties

• Compound Name: [(1S,3R,4S)-3-[(2R,4R,5R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-hydroxy-4,5,6-tris(phenylmethoxy)cyclohexyl] hexadecanoate
• PubChem CID: 91595805
• Molecular Formula: C70H87N3O11
• Molecular Weight: 1146.48 g/mol
• Exact Mass: 1145.63
• IUPAC Name: [(1S,3R,4S)-3-[(2R,4R,5R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-hydroxy-4,5,6-tris(phenylmethoxy)cyclohexyl] hexadecanoate
• SMILES: CCCCCCCCCCCCCCCC(=O)O[C@@H]1C(OCc2ccccc2)C(OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](O[C@H]2OC(COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)C2N=[N+]=[N-])C1O
• InChI: InChI=1S/C70H87N3O11/c1-2-3-4-5-6-7-8-9-10-11-12-13-32-45-60(74)83-65-62(75)66(68(80-50-57-41-28-18-29-42-57)69(81-51-58-43-30-19-31-44-58)67(65)79-49-56-39-26-17-27-40-56)84-70-61(72-73-71)64(78-48-55-37-24-16-25-38-55)63(77-47-54-35-22-15-23-36-54)59(82-70)52-76-46-53-33-20-14-21-34-53/h14-31,33-44,59,61-70,75H,2-13,32,45-52H2,1H3/t59?,61?,62?,63-,64+,65-,66+,67?,68+,69?,70+/m0/s1
• InChIKey: LEXQRBFZEGJHEW-IRYLUZCYSA-N
• XLogP: 14.69
• TPSA: 169.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 37
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1146.48
LogP ≤ 5	14.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,4S)-3-[(2R,4R,5R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-hydroxy-4,5,6-tris(phenylmethoxy)cyclohexyl] hexadecanoate?

The IUPAC name of [(1S,3R,4S)-3-[(2R,4R,5R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-hydroxy-4,5,6-tris(phenylmethoxy)cyclohexyl] hexadecanoate (CID 91595805) is [(1S,3R,4S)-3-[(2R,4R,5R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-hydroxy-4,5,6-tris(phenylmethoxy)cyclohexyl] hexadecanoate.

What is the SMILES notation for [(1S,3R,4S)-3-[(2R,4R,5R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-hydroxy-4,5,6-tris(phenylmethoxy)cyclohexyl] hexadecanoate?

The canonical SMILES for [(1S,3R,4S)-3-[(2R,4R,5R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-hydroxy-4,5,6-tris(phenylmethoxy)cyclohexyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)O[C@@H]1C(OCc2ccccc2)C(OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](O[C@H]2OC(COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)C2N=[N+]=[N-])C1O.

What is the InChIKey of [(1S,3R,4S)-3-[(2R,4R,5R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-hydroxy-4,5,6-tris(phenylmethoxy)cyclohexyl] hexadecanoate?

The InChIKey is LEXQRBFZEGJHEW-IRYLUZCYSA-N. The full InChI is InChI=1S/C70H87N3O11/c1-2-3-4-5-6-7-8-9-10-11-12-13-32-45-60(74)83-65-62(75)66(68(80-50-57-41-28-18-29-42-57)69(81-51-58-43-30-19-31-44-58)67(65)79-49-56-39-26-17-27-40-56)84-70-61(72-73-71)64(78-48-55-37-24-16-25-38-55)63(77-47-54-35-22-15-23-36-54)59(82-70)52-76-46-53-33-20-14-21-34-53/h14-31,33-44,59,61-70,75H,2-13,32,45-52H2,1H3/t59?,61?,62?,63-,64+,65-,66+,67?,68+,69?,70+/m0/s1.

What are the key properties of [(1S,3R,4S)-3-[(2R,4R,5R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-hydroxy-4,5,6-tris(phenylmethoxy)cyclohexyl] hexadecanoate?

[(1S,3R,4S)-3-[(2R,4R,5R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-hydroxy-4,5,6-tris(phenylmethoxy)cyclohexyl] hexadecanoate has a molecular weight of 1146.48 g/mol, XLogP of 14.69, 37 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R,4S)-3-[(2R,4R,5R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-hydroxy-4,5,6-tris(phenylmethoxy)cyclohexyl] hexadecanoate is sourced from PubChem (CID 91595805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).