[(3R,4R,5S,6R)-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-2-[[1-[(3R)-3-dodecanoyloxytetradecanoyl]pyrrolidin-2-yl]methoxy]-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] (3R)-3-dodecanoyloxytetradecanoate

C89H167N2O17P — CID 91421191

IUPAC[(3R,4R,5S,6R)-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-2-[[1-[(3R)-3-dodecanoyloxytetradecanoyl]pyrrolidin-2-yl]methoxy]-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] (3R)-3-dodecanoyloxytetradecanoate
SMILESCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@H]1C(OCC2CCCN2C(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)O[C@H](CO)[C@@H](OP(=O)(O)O)[C@@H]1OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C89H167N2O17P/c1-7-13-19-25-31-37-43-49-55-63-76(103-82(95)66-58-52-46-40-34-28-22-16-10-4)70-80(93)90-86-88(107-85(98)72-78(65-57-51-45-39-33-27-21-15-9-3)105-84(97)68-60-54-48-42-36-30-24-18-12-6)87(108-109(99,100)101)79(73-92)106-89(86)102-74-75-62-61-69-91(75)81(94)71-77(64-56-50-44-38-32-26-20-14-8-2)104-83(96)67-59-53-47-41-35-29-23-17-11-5/h75-79,86-89,92H,7-74H2,1-6H3,(H,90,93)(H2,99,100,101)/t75?,76-,77-,78-,79-,86-,87-,88-,89?/m1/s1
InChIKeyZBEVELNRUOLLQY-ACOJOCEOSA-N
MW1568.29 g/mol
LogP23.02
Rot. Bonds77

About [(3R,4R,5S,6R)-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-2-[[1-[(3R)-3-dodecanoyloxytetradecanoyl]pyrrolidin-2-yl]methoxy]-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] (3R)-3-dodecanoyloxytetradecanoate

[(3R,4R,5S,6R)-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-2-[[1-[(3R)-3-dodecanoyloxytetradecanoyl]pyrrolidin-2-yl]methoxy]-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] (3R)-3-dodecanoyloxytetradecanoate (PubChem CID 91421191) has the molecular formula C89H167N2O17P and a molecular weight of 1568.29 g/mol. Its IUPAC name is [(3R,4R,5S,6R)-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-2-[[1-[(3R)-3-dodecanoyloxytetradecanoyl]pyrrolidin-2-yl]methoxy]-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] (3R)-3-dodecanoyloxytetradecanoate.

Molecular Properties

Compound Name[(3R,4R,5S,6R)-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-2-[[1-[(3R)-3-dodecanoyloxytetradecanoyl]pyrrolidin-2-yl]methoxy]-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] (3R)-3-dodecanoyloxytetradecanoate
PubChem CID91421191
Molecular FormulaC89H167N2O17P
Molecular Weight1568.29 g/mol
Exact Mass1567.20
IUPAC Name[(3R,4R,5S,6R)-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-2-[[1-[(3R)-3-dodecanoyloxytetradecanoyl]pyrrolidin-2-yl]methoxy]-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] (3R)-3-dodecanoyloxytetradecanoate
SMILESCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@H]1C(OCC2CCCN2C(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)O[C@H](CO)[C@@H](OP(=O)(O)O)[C@@H]1OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C89H167N2O17P/c1-7-13-19-25-31-37-43-49-55-63-76(103-82(95)66-58-52-46-40-34-28-22-16-10-4)70-80(93)90-86-88(107-85(98)72-78(65-57-51-45-39-33-27-21-15-9-3)105-84(97)68-60-54-48-42-36-30-24-18-12-6)87(108-109(99,100)101)79(73-92)106-89(86)102-74-75-62-61-69-91(75)81(94)71-77(64-56-50-44-38-32-26-20-14-8-2)104-83(96)67-59-53-47-41-35-29-23-17-11-5/h75-79,86-89,92H,7-74H2,1-6H3,(H,90,93)(H2,99,100,101)/t75?,76-,77-,78-,79-,86-,87-,88-,89?/m1/s1
InChIKeyZBEVELNRUOLLQY-ACOJOCEOSA-N
XLogP23.02
TPSA260.06 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds77
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001568.29
LogP ≤ 523.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

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,4R,5S,6R)-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-2-[[1-[(3R)-3-dodecanoyloxytetradecanoyl]pyrrolidin-2-yl]methoxy]-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] (3R)-3-dodecanoyloxytetradecanoate with MolForge

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Related Compounds

[(2R,4R,5R)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-2-[2-[[(3R)-3-decanoyloxytetradecanoyl]amino]ethoxy]-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] (3R)-3-decanoyloxytetradecanoate
CID 58982609
[(2R,4R,5S)-2-[2,2-bis(hydroxymethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]propoxy]-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate
CID 88873469
[(3S,4R,5S)-2-[2,2-bis(hydroxymethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]propoxy]-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate
CID 88873455
[(2R,3S,4R,5S,6S)-2-(hydroxymethyl)-6-[(2R)-3-hydroxy-2-[[(3R)-3-undecanoyloxytetradecanoyl]amino]propoxy]-3-phosphonooxy-5-[[(3R)-3-undecanoyloxytetradecanoyl]amino]oxan-4-yl] (3R)-3-undecanoyloxytetradecanoate
CID 87597995
[1-[[6-[[3-(3-dodecanoyloxytetradecanoylamino)-6-(hydroxymethyl)-5-phosphonooxy-4-(3-tetradecanoyloxytetradecanoyloxy)oxan-2-yl]oxymethyl]-5-hydroxy-4-(3-hydroxytetradecanoyloxy)-2-phosphonooxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] hexadecanoate
CID 74434765
(2S)-3-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxy-2-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]propanoic acid
CID 11159260
(2S)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-[(2R,4R,5R)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-decanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxypropanoic acid
CID 58890137
(2S)-2-[[(3R)-3-heptanoyloxytetradecanoyl]amino]-3-[(2R,3R,4R,5S,6R)-3-[[(3R)-3-heptanoyloxytetradecanoyl]amino]-4-[(3R)-3-heptanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxypropanoic acid
CID 56632402
(2S)-3-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-undecanoyloxytetradecanoyl]amino]-4-[(3R)-3-undecanoyloxytetradecanoyl]oxyoxan-2-yl]oxy-2-[[(3R)-3-undecanoyloxytetradecanoyl]amino]propanoic acid
CID 56610164
(2S)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-[(2R,4R,5S)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-decanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxypropanoic acid
CID 89083155
(2S)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-[(2S,3R,4R,5S,6R)-3-[[(3R)-3-hexanoyloxytetradecanoyl]amino]-4-[(3R)-3-hexanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxypropanoic acid
CID 87596412
(2S)-2-[[(3R)-3-hexanoyloxytetradecanoyl]amino]-3-[(2R,5S)-3-[[(3R)-3-hexanoyloxytetradecanoyl]amino]-4-[(3R)-3-hexanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxypropanoic acid
CID 126687682

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5S,6R)-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-2-[[1-[(3R)-3-dodecanoyloxytetradecanoyl]pyrrolidin-2-yl]methoxy]-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] (3R)-3-dodecanoyloxytetradecanoate?
The IUPAC name of [(3R,4R,5S,6R)-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-2-[[1-[(3R)-3-dodecanoyloxytetradecanoyl]pyrrolidin-2-yl]methoxy]-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] (3R)-3-dodecanoyloxytetradecanoate (CID 91421191) is [(3R,4R,5S,6R)-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-2-[[1-[(3R)-3-dodecanoyloxytetradecanoyl]pyrrolidin-2-yl]methoxy]-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] (3R)-3-dodecanoyloxytetradecanoate.
What is the SMILES notation for [(3R,4R,5S,6R)-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-2-[[1-[(3R)-3-dodecanoyloxytetradecanoyl]pyrrolidin-2-yl]methoxy]-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] (3R)-3-dodecanoyloxytetradecanoate?
The canonical SMILES for [(3R,4R,5S,6R)-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-2-[[1-[(3R)-3-dodecanoyloxytetradecanoyl]pyrrolidin-2-yl]methoxy]-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] (3R)-3-dodecanoyloxytetradecanoate is CCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@H]1C(OCC2CCCN2C(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)O[C@H](CO)[C@@H](OP(=O)(O)O)[C@@H]1OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC.
What is the InChIKey of [(3R,4R,5S,6R)-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-2-[[1-[(3R)-3-dodecanoyloxytetradecanoyl]pyrrolidin-2-yl]methoxy]-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] (3R)-3-dodecanoyloxytetradecanoate?
The InChIKey is ZBEVELNRUOLLQY-ACOJOCEOSA-N. The full InChI is InChI=1S/C89H167N2O17P/c1-7-13-19-25-31-37-43-49-55-63-76(103-82(95)66-58-52-46-40-34-28-22-16-10-4)70-80(93)90-86-88(107-85(98)72-78(65-57-51-45-39-33-27-21-15-9-3)105-84(97)68-60-54-48-42-36-30-24-18-12-6)87(108-109(99,100)101)79(73-92)106-89(86)102-74-75-62-61-69-91(75)81(94)71-77(64-56-50-44-38-32-26-20-14-8-2)104-83(96)67-59-53-47-41-35-29-23-17-11-5/h75-79,86-89,92H,7-74H2,1-6H3,(H,90,93)(H2,99,100,101)/t75?,76-,77-,78-,79-,86-,87-,88-,89?/m1/s1.
What are the key properties of [(3R,4R,5S,6R)-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-2-[[1-[(3R)-3-dodecanoyloxytetradecanoyl]pyrrolidin-2-yl]methoxy]-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] (3R)-3-dodecanoyloxytetradecanoate?
[(3R,4R,5S,6R)-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-2-[[1-[(3R)-3-dodecanoyloxytetradecanoyl]pyrrolidin-2-yl]methoxy]-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] (3R)-3-dodecanoyloxytetradecanoate has a molecular weight of 1568.29 g/mol, XLogP of 23.02, 77 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5S,6R)-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-2-[[1-[(3R)-3-dodecanoyloxytetradecanoyl]pyrrolidin-2-yl]methoxy]-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] (3R)-3-dodecanoyloxytetradecanoate is sourced from PubChem (CID 91421191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).