[(6R)-1-[(2R,4R,5S)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-6-(hydroxymethyl)-4-[[(3R)-3-(8-phenyloctanoyloxy)tetradecanoyl]amino]-5-phosphonooxyoxan-2-yl]oxy-4-oxoheptadecan-6-yl] decanoate

C85H153N2O16P — CID 167584524

IUPAC[(6R)-1-[(2R,4R,5S)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-6-(hydroxymethyl)-4-[[(3R)-3-(8-phenyloctanoyloxy)tetradecanoyl]amino]-5-phosphonooxyoxan-2-yl]oxy-4-oxoheptadecan-6-yl] decanoate
SMILESCCCCCCCCCCC[C@H](CC(=O)CCCO[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)CCCCCCCCC)OC(=O)CCCCCCCCC
InChIInChI=1S/C85H153N2O16P/c1-6-11-16-21-26-29-34-39-49-60-73(99-79(92)63-52-42-32-24-19-14-9-4)67-72(89)59-55-66-98-85-83(87-78(91)69-75(62-51-41-36-31-28-23-18-13-8-3)101-80(93)64-53-43-33-25-20-15-10-5)82(84(76(70-88)102-85)103-104(95,96)97)86-77(90)68-74(61-50-40-35-30-27-22-17-12-7-2)100-81(94)65-54-44-37-38-46-56-71-57-47-45-48-58-71/h45,47-48,57-58,73-76,82-85,88H,6-44,46,49-56,59-70H2,1-5H3,(H,86,90)(H,87,91)(H2,95,96,97)/t73-,74-,75-,76?,82-,83?,84-,85-/m1/s1
InChIKeyMEJVHODAFPBZSK-APDGKRFWSA-N
MW1490.13 g/mol
LogP21.05
Rot. Bonds73

About [(6R)-1-[(2R,4R,5S)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-6-(hydroxymethyl)-4-[[(3R)-3-(8-phenyloctanoyloxy)tetradecanoyl]amino]-5-phosphonooxyoxan-2-yl]oxy-4-oxoheptadecan-6-yl] decanoate

[(6R)-1-[(2R,4R,5S)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-6-(hydroxymethyl)-4-[[(3R)-3-(8-phenyloctanoyloxy)tetradecanoyl]amino]-5-phosphonooxyoxan-2-yl]oxy-4-oxoheptadecan-6-yl] decanoate (PubChem CID 167584524) has the molecular formula C85H153N2O16P and a molecular weight of 1490.13 g/mol. Its IUPAC name is [(6R)-1-[(2R,4R,5S)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-6-(hydroxymethyl)-4-[[(3R)-3-(8-phenyloctanoyloxy)tetradecanoyl]amino]-5-phosphonooxyoxan-2-yl]oxy-4-oxoheptadecan-6-yl] decanoate.

Molecular Properties

Compound Name[(6R)-1-[(2R,4R,5S)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-6-(hydroxymethyl)-4-[[(3R)-3-(8-phenyloctanoyloxy)tetradecanoyl]amino]-5-phosphonooxyoxan-2-yl]oxy-4-oxoheptadecan-6-yl] decanoate
PubChem CID167584524
Molecular FormulaC85H153N2O16P
Molecular Weight1490.13 g/mol
Exact Mass1489.10
IUPAC Name[(6R)-1-[(2R,4R,5S)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-6-(hydroxymethyl)-4-[[(3R)-3-(8-phenyloctanoyloxy)tetradecanoyl]amino]-5-phosphonooxyoxan-2-yl]oxy-4-oxoheptadecan-6-yl] decanoate
SMILESCCCCCCCCCCC[C@H](CC(=O)CCCO[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)CCCCCCCCC)OC(=O)CCCCCCCCC
InChIInChI=1S/C85H153N2O16P/c1-6-11-16-21-26-29-34-39-49-60-73(99-79(92)63-52-42-32-24-19-14-9-4)67-72(89)59-55-66-98-85-83(87-78(91)69-75(62-51-41-36-31-28-23-18-13-8-3)101-80(93)64-53-43-33-25-20-15-10-5)82(84(76(70-88)102-85)103-104(95,96)97)86-77(90)68-74(61-50-40-35-30-27-22-17-12-7-2)100-81(94)65-54-44-37-38-46-56-71-57-47-45-48-58-71/h45,47-48,57-58,73-76,82-85,88H,6-44,46,49-56,59-70H2,1-5H3,(H,86,90)(H,87,91)(H2,95,96,97)/t73-,74-,75-,76?,82-,83?,84-,85-/m1/s1
InChIKeyMEJVHODAFPBZSK-APDGKRFWSA-N
XLogP21.05
TPSA259.62 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds73
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001490.13
LogP ≤ 521.05
H-Bond Donors ≤ 55
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 [(6R)-1-[(2R,4R,5S)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-6-(hydroxymethyl)-4-[[(3R)-3-(8-phenyloctanoyloxy)tetradecanoyl]amino]-5-phosphonooxyoxan-2-yl]oxy-4-oxoheptadecan-6-yl] decanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(6R)-1-[(2R,4R,5S)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-6-(hydroxymethyl)-4-[[(3R)-3-(8-phenyloctanoyloxy)tetradecanoyl]amino]-5-phosphonooxyoxan-2-yl]oxy-4-oxoheptadecan-6-yl] decanoate?
The IUPAC name of [(6R)-1-[(2R,4R,5S)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-6-(hydroxymethyl)-4-[[(3R)-3-(8-phenyloctanoyloxy)tetradecanoyl]amino]-5-phosphonooxyoxan-2-yl]oxy-4-oxoheptadecan-6-yl] decanoate (CID 167584524) is [(6R)-1-[(2R,4R,5S)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-6-(hydroxymethyl)-4-[[(3R)-3-(8-phenyloctanoyloxy)tetradecanoyl]amino]-5-phosphonooxyoxan-2-yl]oxy-4-oxoheptadecan-6-yl] decanoate.
What is the SMILES notation for [(6R)-1-[(2R,4R,5S)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-6-(hydroxymethyl)-4-[[(3R)-3-(8-phenyloctanoyloxy)tetradecanoyl]amino]-5-phosphonooxyoxan-2-yl]oxy-4-oxoheptadecan-6-yl] decanoate?
The canonical SMILES for [(6R)-1-[(2R,4R,5S)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-6-(hydroxymethyl)-4-[[(3R)-3-(8-phenyloctanoyloxy)tetradecanoyl]amino]-5-phosphonooxyoxan-2-yl]oxy-4-oxoheptadecan-6-yl] decanoate is CCCCCCCCCCC[C@H](CC(=O)CCCO[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)CCCCCCCCC)OC(=O)CCCCCCCCC.
What is the InChIKey of [(6R)-1-[(2R,4R,5S)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-6-(hydroxymethyl)-4-[[(3R)-3-(8-phenyloctanoyloxy)tetradecanoyl]amino]-5-phosphonooxyoxan-2-yl]oxy-4-oxoheptadecan-6-yl] decanoate?
The InChIKey is MEJVHODAFPBZSK-APDGKRFWSA-N. The full InChI is InChI=1S/C85H153N2O16P/c1-6-11-16-21-26-29-34-39-49-60-73(99-79(92)63-52-42-32-24-19-14-9-4)67-72(89)59-55-66-98-85-83(87-78(91)69-75(62-51-41-36-31-28-23-18-13-8-3)101-80(93)64-53-43-33-25-20-15-10-5)82(84(76(70-88)102-85)103-104(95,96)97)86-77(90)68-74(61-50-40-35-30-27-22-17-12-7-2)100-81(94)65-54-44-37-38-46-56-71-57-47-45-48-58-71/h45,47-48,57-58,73-76,82-85,88H,6-44,46,49-56,59-70H2,1-5H3,(H,86,90)(H,87,91)(H2,95,96,97)/t73-,74-,75-,76?,82-,83?,84-,85-/m1/s1.
What are the key properties of [(6R)-1-[(2R,4R,5S)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-6-(hydroxymethyl)-4-[[(3R)-3-(8-phenyloctanoyloxy)tetradecanoyl]amino]-5-phosphonooxyoxan-2-yl]oxy-4-oxoheptadecan-6-yl] decanoate?
[(6R)-1-[(2R,4R,5S)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-6-(hydroxymethyl)-4-[[(3R)-3-(8-phenyloctanoyloxy)tetradecanoyl]amino]-5-phosphonooxyoxan-2-yl]oxy-4-oxoheptadecan-6-yl] decanoate has a molecular weight of 1490.13 g/mol, XLogP of 21.05, 73 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R)-1-[(2R,4R,5S)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-6-(hydroxymethyl)-4-[[(3R)-3-(8-phenyloctanoyloxy)tetradecanoyl]amino]-5-phosphonooxyoxan-2-yl]oxy-4-oxoheptadecan-6-yl] decanoate is sourced from PubChem (CID 167584524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).