(2R)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-[(2R,4R,5S)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-decanoyloxytetradecanoyl]oxy-5-formyloxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid;tris(deca-1,3,5,7,9-pentayne);tetradeca-1,3,5,7,9,11,13-heptayne

C126H158N2O17 — CID 123571503

IUPAC(2R)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-[(2R,4R,5S)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-decanoyloxytetradecanoyl]oxy-5-formyloxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid;tris(deca-1,3,5,7,9-pentayne);tetradeca-1,3,5,7,9,11,13-heptayne
SMILESC#CC#CC#CC#CC#C.C#CC#CC#CC#CC#C.C#CC#CC#CC#CC#C.C#CC#CC#CC#CC#CC#CC#C.CCCCCCCCCCC[C@H](CC(=O)NC1[C@H](OC[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)C(=O)O)OC(CO)[C@@H](OC=O)[C@@H]1OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC
InChIInChI=1S/C82H150N2O17.C14H2.3C10H2/c1-7-13-19-25-31-34-40-43-49-55-67(97-74(89)58-52-46-37-28-22-16-10-4)61-72(87)83-70(81(93)94)65-95-82-78(84-73(88)62-68(56-50-44-41-35-32-26-20-14-8-2)98-75(90)59-53-47-38-29-23-17-11-5)80(79(96-66-86)71(64-85)100-82)101-77(92)63-69(57-51-45-42-36-33-27-21-15-9-3)99-76(91)60-54-48-39-30-24-18-12-6;1-3-5-7-9-11-13-14-12-10-8-6-4-2;3*1-3-5-7-9-10-8-6-4-2/h66-71,78-80,82,85H,7-65H2,1-6H3,(H,83,87)(H,84,88)(H,93,94);1-2H;3*1-2H/t67-,68-,69-,70-,71?,78?,79-,80-,82-;;;;/m1..../s1
InChIKeyHESBLYJNYISHCO-WUGFBKSGSA-N
MW1972.65 g/mol
LogP20.38
Rot. Bonds73

About (2R)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-[(2R,4R,5S)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-decanoyloxytetradecanoyl]oxy-5-formyloxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid;tris(deca-1,3,5,7,9-pentayne);tetradeca-1,3,5,7,9,11,13-heptayne

(2R)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-[(2R,4R,5S)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-decanoyloxytetradecanoyl]oxy-5-formyloxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid;tris(deca-1,3,5,7,9-pentayne);tetradeca-1,3,5,7,9,11,13-heptayne (PubChem CID 123571503) has the molecular formula C126H158N2O17 and a molecular weight of 1972.65 g/mol. Its IUPAC name is (2R)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-[(2R,4R,5S)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-decanoyloxytetradecanoyl]oxy-5-formyloxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid;tris(deca-1,3,5,7,9-pentayne);tetradeca-1,3,5,7,9,11,13-heptayne.

Molecular Properties

Compound Name(2R)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-[(2R,4R,5S)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-decanoyloxytetradecanoyl]oxy-5-formyloxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid;tris(deca-1,3,5,7,9-pentayne);tetradeca-1,3,5,7,9,11,13-heptayne
PubChem CID123571503
Molecular FormulaC126H158N2O17
Molecular Weight1972.65 g/mol
Exact Mass1971.16
IUPAC Name(2R)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-[(2R,4R,5S)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-decanoyloxytetradecanoyl]oxy-5-formyloxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid;tris(deca-1,3,5,7,9-pentayne);tetradeca-1,3,5,7,9,11,13-heptayne
SMILESC#CC#CC#CC#CC#C.C#CC#CC#CC#CC#C.C#CC#CC#CC#CC#C.C#CC#CC#CC#CC#CC#CC#C.CCCCCCCCCCC[C@H](CC(=O)NC1[C@H](OC[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)C(=O)O)OC(CO)[C@@H](OC=O)[C@@H]1OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC
InChIInChI=1S/C82H150N2O17.C14H2.3C10H2/c1-7-13-19-25-31-34-40-43-49-55-67(97-74(89)58-52-46-37-28-22-16-10-4)61-72(87)83-70(81(93)94)65-95-82-78(84-73(88)62-68(56-50-44-41-35-32-26-20-14-8-2)98-75(90)59-53-47-38-29-23-17-11-5)80(79(96-66-86)71(64-85)100-82)101-77(92)63-69(57-51-45-42-36-33-27-21-15-9-3)99-76(91)60-54-48-39-30-24-18-12-6;1-3-5-7-9-11-13-14-12-10-8-6-4-2;3*1-3-5-7-9-10-8-6-4-2/h66-71,78-80,82,85H,7-65H2,1-6H3,(H,83,87)(H,84,88)(H,93,94);1-2H;3*1-2H/t67-,68-,69-,70-,71?,78?,79-,80-,82-;;;;/m1..../s1
InChIKeyHESBLYJNYISHCO-WUGFBKSGSA-N
XLogP20.38
TPSA265.69 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds73
Heavy Atoms145
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001972.65
LogP ≤ 520.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (2R)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-[(2R,4R,5S)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-decanoyloxytetradecanoyl]oxy-5-formyloxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid;tris(deca-1,3,5,7,9-pentayne);tetradeca-1,3,5,7,9,11,13-heptayne with MolForge

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Related Compounds

(2R)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-[(2R,4R,5R)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-decanoyloxytetradecanoyl]oxy-5-formyloxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid
CID 58475059
(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)-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-[(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
(2S)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-[(2R,3S,5R)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-decanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxypropanoic acid
CID 71452796
(2S)-2-[[(3R)-3-hexanoyloxytetradecanoyl]amino]-3-[(3S,4R,5S)-3-[[(3R)-3-hexanoyloxytetradecanoyl]amino]-4-[(3R)-3-hexanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxypropanoic acid;(2S)-2-[[(3R)-3-hexoxytetradecanoyl]amino]-3-[(3S,4R,5S)-3-[[(3R)-3-hexoxytetradecanoyl]amino]-4-[(3R)-3-hexoxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxypropanoic acid
CID 167653731
(2S)-3-[(2R,4R,5S)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-hexanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxy-2-[[(3R)-3-hept-1-en-2-yloxytetradecanoyl]amino]propanoic acid
CID 91466318
[(2R,3S,4R,5R)-2-(hydroxymethyl)-6-[(2S)-3-methoxy-3-oxo-2-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]propoxy]-3-phosphonooxy-5-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate
CID 90955153

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-[(2R,4R,5S)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-decanoyloxytetradecanoyl]oxy-5-formyloxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid;tris(deca-1,3,5,7,9-pentayne);tetradeca-1,3,5,7,9,11,13-heptayne?
The IUPAC name of (2R)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-[(2R,4R,5S)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-decanoyloxytetradecanoyl]oxy-5-formyloxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid;tris(deca-1,3,5,7,9-pentayne);tetradeca-1,3,5,7,9,11,13-heptayne (CID 123571503) is (2R)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-[(2R,4R,5S)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-decanoyloxytetradecanoyl]oxy-5-formyloxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid;tris(deca-1,3,5,7,9-pentayne);tetradeca-1,3,5,7,9,11,13-heptayne.
What is the SMILES notation for (2R)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-[(2R,4R,5S)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-decanoyloxytetradecanoyl]oxy-5-formyloxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid;tris(deca-1,3,5,7,9-pentayne);tetradeca-1,3,5,7,9,11,13-heptayne?
The canonical SMILES for (2R)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-[(2R,4R,5S)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-decanoyloxytetradecanoyl]oxy-5-formyloxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid;tris(deca-1,3,5,7,9-pentayne);tetradeca-1,3,5,7,9,11,13-heptayne is C#CC#CC#CC#CC#C.C#CC#CC#CC#CC#C.C#CC#CC#CC#CC#C.C#CC#CC#CC#CC#CC#CC#C.CCCCCCCCCCC[C@H](CC(=O)NC1[C@H](OC[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)C(=O)O)OC(CO)[C@@H](OC=O)[C@@H]1OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC.
What is the InChIKey of (2R)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-[(2R,4R,5S)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-decanoyloxytetradecanoyl]oxy-5-formyloxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid;tris(deca-1,3,5,7,9-pentayne);tetradeca-1,3,5,7,9,11,13-heptayne?
The InChIKey is HESBLYJNYISHCO-WUGFBKSGSA-N. The full InChI is InChI=1S/C82H150N2O17.C14H2.3C10H2/c1-7-13-19-25-31-34-40-43-49-55-67(97-74(89)58-52-46-37-28-22-16-10-4)61-72(87)83-70(81(93)94)65-95-82-78(84-73(88)62-68(56-50-44-41-35-32-26-20-14-8-2)98-75(90)59-53-47-38-29-23-17-11-5)80(79(96-66-86)71(64-85)100-82)101-77(92)63-69(57-51-45-42-36-33-27-21-15-9-3)99-76(91)60-54-48-39-30-24-18-12-6;1-3-5-7-9-11-13-14-12-10-8-6-4-2;3*1-3-5-7-9-10-8-6-4-2/h66-71,78-80,82,85H,7-65H2,1-6H3,(H,83,87)(H,84,88)(H,93,94);1-2H;3*1-2H/t67-,68-,69-,70-,71?,78?,79-,80-,82-;;;;/m1..../s1.
What are the key properties of (2R)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-[(2R,4R,5S)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-decanoyloxytetradecanoyl]oxy-5-formyloxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid;tris(deca-1,3,5,7,9-pentayne);tetradeca-1,3,5,7,9,11,13-heptayne?
(2R)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-[(2R,4R,5S)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-decanoyloxytetradecanoyl]oxy-5-formyloxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid;tris(deca-1,3,5,7,9-pentayne);tetradeca-1,3,5,7,9,11,13-heptayne has a molecular weight of 1972.65 g/mol, XLogP of 20.38, 73 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-[(2R,4R,5S)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-decanoyloxytetradecanoyl]oxy-5-formyloxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid;tris(deca-1,3,5,7,9-pentayne);tetradeca-1,3,5,7,9,11,13-heptayne is sourced from PubChem (CID 123571503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).