[(3R)-1-[2-[(2R,3R,4S,5S,6R)-3,4-bis[[(3R)-3-decanoyloxytetradecanoyl]amino]-5-hydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyethylamino]-1-oxotetradecan-3-yl] decanoate

C87H157N3O13 — CID 155771520

About [(3R)-1-[2-[(2R,3R,4S,5S,6R)-3,4-bis[[(3R)-3-decanoyloxytetradecanoyl]amino]-5-hydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyethylamino]-1-oxotetradecan-3-yl] decanoate

[(3R)-1-[2-[(2R,3R,4S,5S,6R)-3,4-bis[[(3R)-3-decanoyloxytetradecanoyl]amino]-5-hydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyethylamino]-1-oxotetradecan-3-yl] decanoate (PubChem CID 155771520) has the molecular formula C87H157N3O13 and a molecular weight of 1453.22 g/mol. Its IUPAC name is [(3R)-1-[2-[(2R,3R,4S,5S,6R)-3,4-bis[[(3R)-3-decanoyloxytetradecanoyl]amino]-5-hydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyethylamino]-1-oxotetradecan-3-yl] decanoate.

Molecular Properties

• Compound Name: [(3R)-1-[2-[(2R,3R,4S,5S,6R)-3,4-bis[[(3R)-3-decanoyloxytetradecanoyl]amino]-5-hydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyethylamino]-1-oxotetradecan-3-yl] decanoate
• PubChem CID: 155771520
• Molecular Formula: C87H157N3O13
• Molecular Weight: 1453.22 g/mol
• Exact Mass: 1452.17
• IUPAC Name: [(3R)-1-[2-[(2R,3R,4S,5S,6R)-3,4-bis[[(3R)-3-decanoyloxytetradecanoyl]amino]-5-hydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyethylamino]-1-oxotetradecan-3-yl] decanoate
• SMILES: CCCCCCCCCCC[C@H](CC(=O)NCCO[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)[C@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC
• InChI: InChI=1S/C87H157N3O13/c1-7-13-19-25-31-34-40-43-52-60-74(100-81(94)63-55-46-37-28-22-16-10-4)68-78(91)88-66-67-99-87-85(90-80(93)70-76(62-54-45-42-36-33-27-21-15-9-3)102-83(96)65-57-48-39-30-24-18-12-6)84(86(97)77(103-87)72-98-71-73-58-50-49-51-59-73)89-79(92)69-75(61-53-44-41-35-32-26-20-14-8-2)101-82(95)64-56-47-38-29-23-17-11-5/h49-51,58-59,74-77,84-87,97H,7-48,52-57,60-72H2,1-6H3,(H,88,91)(H,89,92)(H,90,93)/t74-,75-,76-,77-,84+,85-,86-,87-/m1/s1
• InChIKey: QMFIFSWKIWPVJW-CAVZBZIWSA-N
• XLogP: 21.48
• TPSA: 214.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 73
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1453.22
LogP ≤ 5	21.48
H-Bond Donors ≤ 5	4
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 [(3R)-1-[2-[(2R,3R,4S,5S,6R)-3,4-bis[[(3R)-3-decanoyloxytetradecanoyl]amino]-5-hydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyethylamino]-1-oxotetradecan-3-yl] decanoate?

The IUPAC name of [(3R)-1-[2-[(2R,3R,4S,5S,6R)-3,4-bis[[(3R)-3-decanoyloxytetradecanoyl]amino]-5-hydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyethylamino]-1-oxotetradecan-3-yl] decanoate (CID 155771520) is [(3R)-1-[2-[(2R,3R,4S,5S,6R)-3,4-bis[[(3R)-3-decanoyloxytetradecanoyl]amino]-5-hydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyethylamino]-1-oxotetradecan-3-yl] decanoate.

What is the SMILES notation for [(3R)-1-[2-[(2R,3R,4S,5S,6R)-3,4-bis[[(3R)-3-decanoyloxytetradecanoyl]amino]-5-hydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyethylamino]-1-oxotetradecan-3-yl] decanoate?

The canonical SMILES for [(3R)-1-[2-[(2R,3R,4S,5S,6R)-3,4-bis[[(3R)-3-decanoyloxytetradecanoyl]amino]-5-hydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyethylamino]-1-oxotetradecan-3-yl] decanoate is CCCCCCCCCCC[C@H](CC(=O)NCCO[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)[C@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC.

What is the InChIKey of [(3R)-1-[2-[(2R,3R,4S,5S,6R)-3,4-bis[[(3R)-3-decanoyloxytetradecanoyl]amino]-5-hydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyethylamino]-1-oxotetradecan-3-yl] decanoate?

The InChIKey is QMFIFSWKIWPVJW-CAVZBZIWSA-N. The full InChI is InChI=1S/C87H157N3O13/c1-7-13-19-25-31-34-40-43-52-60-74(100-81(94)63-55-46-37-28-22-16-10-4)68-78(91)88-66-67-99-87-85(90-80(93)70-76(62-54-45-42-36-33-27-21-15-9-3)102-83(96)65-57-48-39-30-24-18-12-6)84(86(97)77(103-87)72-98-71-73-58-50-49-51-59-73)89-79(92)69-75(61-53-44-41-35-32-26-20-14-8-2)101-82(95)64-56-47-38-29-23-17-11-5/h49-51,58-59,74-77,84-87,97H,7-48,52-57,60-72H2,1-6H3,(H,88,91)(H,89,92)(H,90,93)/t74-,75-,76-,77-,84+,85-,86-,87-/m1/s1.

What are the key properties of [(3R)-1-[2-[(2R,3R,4S,5S,6R)-3,4-bis[[(3R)-3-decanoyloxytetradecanoyl]amino]-5-hydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyethylamino]-1-oxotetradecan-3-yl] decanoate?

[(3R)-1-[2-[(2R,3R,4S,5S,6R)-3,4-bis[[(3R)-3-decanoyloxytetradecanoyl]amino]-5-hydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyethylamino]-1-oxotetradecan-3-yl] decanoate has a molecular weight of 1453.22 g/mol, XLogP of 21.48, 73 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[2-[(2R,3R,4S,5S,6R)-3,4-bis[[(3R)-3-decanoyloxytetradecanoyl]amino]-5-hydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyethylamino]-1-oxotetradecan-3-yl] decanoate is sourced from PubChem (CID 155771520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).