[(3R)-1-[2-[(2R,4R,5S)-6-(hydroxymethyl)-3,4-bis[[(3R)-3-(8-phenyloctanoyloxy)tetradecanoyl]amino]-5-phosphonooxyoxan-2-yl]oxyethylamino]-1-oxotetradecan-3-yl] 8-phenyloctanoate

C92H152N3O16P — CID 155771518

IUPAC[(3R)-1-[2-[(2R,4R,5S)-6-(hydroxymethyl)-3,4-bis[[(3R)-3-(8-phenyloctanoyloxy)tetradecanoyl]amino]-5-phosphonooxyoxan-2-yl]oxyethylamino]-1-oxotetradecan-3-yl] 8-phenyloctanoate
SMILESCCCCCCCCCCC[C@H](CC(=O)NCCO[C@@H]1OC(CO)[C@@H](OP(=O)(O)O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCc2ccccc2)C1NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCc1ccccc1)OC(=O)CCCCCCCc1ccccc1
InChIInChI=1S/C92H152N3O16P/c1-4-7-10-13-16-19-22-31-49-64-79(107-86(100)67-52-34-25-28-40-55-76-58-43-37-44-59-76)72-83(97)93-70-71-106-92-90(95-85(99)74-81(66-51-33-24-21-18-15-12-9-6-3)109-88(102)69-54-36-27-30-42-57-78-62-47-39-48-63-78)89(91(82(75-96)110-92)111-112(103,104)105)94-84(98)73-80(65-50-32-23-20-17-14-11-8-5-2)108-87(101)68-53-35-26-29-41-56-77-60-45-38-46-61-77/h37-39,43-48,58-63,79-82,89-92,96H,4-36,40-42,49-57,64-75H2,1-3H3,(H,93,97)(H,94,98)(H,95,99)(H2,103,104,105)/t79-,80-,81-,82?,89-,90?,91-,92-/m1/s1
InChIKeyMUJJAQHVQWTOBE-FILQXKRKSA-N
MW1587.21 g/mol
LogP20.70
Rot. Bonds72

About [(3R)-1-[2-[(2R,4R,5S)-6-(hydroxymethyl)-3,4-bis[[(3R)-3-(8-phenyloctanoyloxy)tetradecanoyl]amino]-5-phosphonooxyoxan-2-yl]oxyethylamino]-1-oxotetradecan-3-yl] 8-phenyloctanoate

[(3R)-1-[2-[(2R,4R,5S)-6-(hydroxymethyl)-3,4-bis[[(3R)-3-(8-phenyloctanoyloxy)tetradecanoyl]amino]-5-phosphonooxyoxan-2-yl]oxyethylamino]-1-oxotetradecan-3-yl] 8-phenyloctanoate (PubChem CID 155771518) has the molecular formula C92H152N3O16P and a molecular weight of 1587.21 g/mol. Its IUPAC name is [(3R)-1-[2-[(2R,4R,5S)-6-(hydroxymethyl)-3,4-bis[[(3R)-3-(8-phenyloctanoyloxy)tetradecanoyl]amino]-5-phosphonooxyoxan-2-yl]oxyethylamino]-1-oxotetradecan-3-yl] 8-phenyloctanoate.

Molecular Properties

Compound Name[(3R)-1-[2-[(2R,4R,5S)-6-(hydroxymethyl)-3,4-bis[[(3R)-3-(8-phenyloctanoyloxy)tetradecanoyl]amino]-5-phosphonooxyoxan-2-yl]oxyethylamino]-1-oxotetradecan-3-yl] 8-phenyloctanoate
PubChem CID155771518
Molecular FormulaC92H152N3O16P
Molecular Weight1587.21 g/mol
Exact Mass1586.09
IUPAC Name[(3R)-1-[2-[(2R,4R,5S)-6-(hydroxymethyl)-3,4-bis[[(3R)-3-(8-phenyloctanoyloxy)tetradecanoyl]amino]-5-phosphonooxyoxan-2-yl]oxyethylamino]-1-oxotetradecan-3-yl] 8-phenyloctanoate
SMILESCCCCCCCCCCC[C@H](CC(=O)NCCO[C@@H]1OC(CO)[C@@H](OP(=O)(O)O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCc2ccccc2)C1NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCc1ccccc1)OC(=O)CCCCCCCc1ccccc1
InChIInChI=1S/C92H152N3O16P/c1-4-7-10-13-16-19-22-31-49-64-79(107-86(100)67-52-34-25-28-40-55-76-58-43-37-44-59-76)72-83(97)93-70-71-106-92-90(95-85(99)74-81(66-51-33-24-21-18-15-12-9-6-3)109-88(102)69-54-36-27-30-42-57-78-62-47-39-48-63-78)89(91(82(75-96)110-92)111-112(103,104)105)94-84(98)73-80(65-50-32-23-20-17-14-11-8-5-2)108-87(101)68-53-35-26-29-41-56-77-60-45-38-46-61-77/h37-39,43-48,58-63,79-82,89-92,96H,4-36,40-42,49-57,64-75H2,1-3H3,(H,93,97)(H,94,98)(H,95,99)(H2,103,104,105)/t79-,80-,81-,82?,89-,90?,91-,92-/m1/s1
InChIKeyMUJJAQHVQWTOBE-FILQXKRKSA-N
XLogP20.70
TPSA271.65 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds72
Heavy Atoms112
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001587.21
LogP ≤ 520.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(3R)-1-[2-[(2R,4R,5S)-6-(hydroxymethyl)-3,4-bis[[(3R)-3-(8-phenyloctanoyloxy)tetradecanoyl]amino]-5-phosphonooxyoxan-2-yl]oxyethylamino]-1-oxotetradecan-3-yl] 8-phenyloctanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[2-[(2R,4R,5S)-6-(hydroxymethyl)-3,4-bis[[(3R)-3-(8-phenyloctanoyloxy)tetradecanoyl]amino]-5-phosphonooxyoxan-2-yl]oxyethylamino]-1-oxotetradecan-3-yl] 8-phenyloctanoate?
The IUPAC name of [(3R)-1-[2-[(2R,4R,5S)-6-(hydroxymethyl)-3,4-bis[[(3R)-3-(8-phenyloctanoyloxy)tetradecanoyl]amino]-5-phosphonooxyoxan-2-yl]oxyethylamino]-1-oxotetradecan-3-yl] 8-phenyloctanoate (CID 155771518) is [(3R)-1-[2-[(2R,4R,5S)-6-(hydroxymethyl)-3,4-bis[[(3R)-3-(8-phenyloctanoyloxy)tetradecanoyl]amino]-5-phosphonooxyoxan-2-yl]oxyethylamino]-1-oxotetradecan-3-yl] 8-phenyloctanoate.
What is the SMILES notation for [(3R)-1-[2-[(2R,4R,5S)-6-(hydroxymethyl)-3,4-bis[[(3R)-3-(8-phenyloctanoyloxy)tetradecanoyl]amino]-5-phosphonooxyoxan-2-yl]oxyethylamino]-1-oxotetradecan-3-yl] 8-phenyloctanoate?
The canonical SMILES for [(3R)-1-[2-[(2R,4R,5S)-6-(hydroxymethyl)-3,4-bis[[(3R)-3-(8-phenyloctanoyloxy)tetradecanoyl]amino]-5-phosphonooxyoxan-2-yl]oxyethylamino]-1-oxotetradecan-3-yl] 8-phenyloctanoate is CCCCCCCCCCC[C@H](CC(=O)NCCO[C@@H]1OC(CO)[C@@H](OP(=O)(O)O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCc2ccccc2)C1NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCc1ccccc1)OC(=O)CCCCCCCc1ccccc1.
What is the InChIKey of [(3R)-1-[2-[(2R,4R,5S)-6-(hydroxymethyl)-3,4-bis[[(3R)-3-(8-phenyloctanoyloxy)tetradecanoyl]amino]-5-phosphonooxyoxan-2-yl]oxyethylamino]-1-oxotetradecan-3-yl] 8-phenyloctanoate?
The InChIKey is MUJJAQHVQWTOBE-FILQXKRKSA-N. The full InChI is InChI=1S/C92H152N3O16P/c1-4-7-10-13-16-19-22-31-49-64-79(107-86(100)67-52-34-25-28-40-55-76-58-43-37-44-59-76)72-83(97)93-70-71-106-92-90(95-85(99)74-81(66-51-33-24-21-18-15-12-9-6-3)109-88(102)69-54-36-27-30-42-57-78-62-47-39-48-63-78)89(91(82(75-96)110-92)111-112(103,104)105)94-84(98)73-80(65-50-32-23-20-17-14-11-8-5-2)108-87(101)68-53-35-26-29-41-56-77-60-45-38-46-61-77/h37-39,43-48,58-63,79-82,89-92,96H,4-36,40-42,49-57,64-75H2,1-3H3,(H,93,97)(H,94,98)(H,95,99)(H2,103,104,105)/t79-,80-,81-,82?,89-,90?,91-,92-/m1/s1.
What are the key properties of [(3R)-1-[2-[(2R,4R,5S)-6-(hydroxymethyl)-3,4-bis[[(3R)-3-(8-phenyloctanoyloxy)tetradecanoyl]amino]-5-phosphonooxyoxan-2-yl]oxyethylamino]-1-oxotetradecan-3-yl] 8-phenyloctanoate?
[(3R)-1-[2-[(2R,4R,5S)-6-(hydroxymethyl)-3,4-bis[[(3R)-3-(8-phenyloctanoyloxy)tetradecanoyl]amino]-5-phosphonooxyoxan-2-yl]oxyethylamino]-1-oxotetradecan-3-yl] 8-phenyloctanoate has a molecular weight of 1587.21 g/mol, XLogP of 20.70, 72 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[2-[(2R,4R,5S)-6-(hydroxymethyl)-3,4-bis[[(3R)-3-(8-phenyloctanoyloxy)tetradecanoyl]amino]-5-phosphonooxyoxan-2-yl]oxyethylamino]-1-oxotetradecan-3-yl] 8-phenyloctanoate is sourced from PubChem (CID 155771518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).