azanium (2S)-3-[(2R,3R,4R,5S,6R)-6-[[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxymethyl]-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-decanoyloxytetradecanoyl]oxy-5-phosphonooxyoxan-2-yl]oxy-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]propanoate

C89H166N3O26P — CID 169080836

IUPACazanium (2S)-3-[(2R,3R,4R,5S,6R)-6-[[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxymethyl]-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-decanoyloxytetradecanoyl]oxy-5-phosphonooxyoxan-2-yl]oxy-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]propanoate
SMILESCCCCCCCCCCC[C@H](CC(=O)N[C@H]1[C@H](OC[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)C(=O)[O-])O[C@H](CO[C@]2(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O2)[C@@H](OP(=O)(O)O)[C@@H]1OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC.[NH4+]
InChIInChI=1S/C89H163N2O26P.H3N/c1-7-13-19-25-31-34-40-43-49-55-68(111-77(97)58-52-46-37-28-22-16-10-4)61-75(95)90-71(86(102)103)66-109-87-81(91-76(96)62-69(56-50-44-41-35-32-26-20-14-8-2)112-78(98)59-53-47-38-29-23-17-11-5)85(84(117-118(106,107)108)74(114-87)67-110-89(88(104)105)64-72(93)82(101)83(116-89)73(94)65-92)115-80(100)63-70(57-51-45-42-36-33-27-21-15-9-3)113-79(99)60-54-48-39-30-24-18-12-6;/h68-74,81-85,87,92-94,101H,7-67H2,1-6H3,(H,90,95)(H,91,96)(H,102,103)(H,104,105)(H2,106,107,108);1H3/t68-,69-,70-,71+,72-,73-,74-,81-,82-,83-,84-,85-,87-,89-;/m1./s1
InChIKeyYIVGFFHRSHHJOE-LQLWRGPJSA-N
MW1725.28 g/mol
LogP15.97
Rot. Bonds78

About azanium (2S)-3-[(2R,3R,4R,5S,6R)-6-[[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxymethyl]-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-decanoyloxytetradecanoyl]oxy-5-phosphonooxyoxan-2-yl]oxy-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]propanoate

azanium (2S)-3-[(2R,3R,4R,5S,6R)-6-[[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxymethyl]-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-decanoyloxytetradecanoyl]oxy-5-phosphonooxyoxan-2-yl]oxy-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]propanoate (PubChem CID 169080836) has the molecular formula C89H166N3O26P and a molecular weight of 1725.28 g/mol. Its IUPAC name is azanium (2S)-3-[(2R,3R,4R,5S,6R)-6-[[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxymethyl]-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-decanoyloxytetradecanoyl]oxy-5-phosphonooxyoxan-2-yl]oxy-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]propanoate.

Molecular Properties

Compound Nameazanium (2S)-3-[(2R,3R,4R,5S,6R)-6-[[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxymethyl]-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-decanoyloxytetradecanoyl]oxy-5-phosphonooxyoxan-2-yl]oxy-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]propanoate
PubChem CID169080836
Molecular FormulaC89H166N3O26P
Molecular Weight1725.28 g/mol
Exact Mass1724.15
IUPAC Nameazanium (2S)-3-[(2R,3R,4R,5S,6R)-6-[[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxymethyl]-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-decanoyloxytetradecanoyl]oxy-5-phosphonooxyoxan-2-yl]oxy-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]propanoate
SMILESCCCCCCCCCCC[C@H](CC(=O)N[C@H]1[C@H](OC[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)C(=O)[O-])O[C@H](CO[C@]2(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O2)[C@@H](OP(=O)(O)O)[C@@H]1OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC.[NH4+]
InChIInChI=1S/C89H163N2O26P.H3N/c1-7-13-19-25-31-34-40-43-49-55-68(111-77(97)58-52-46-37-28-22-16-10-4)61-75(95)90-71(86(102)103)66-109-87-81(91-76(96)62-69(56-50-44-41-35-32-26-20-14-8-2)112-78(98)59-53-47-38-29-23-17-11-5)85(84(117-118(106,107)108)74(114-87)67-110-89(88(104)105)64-72(93)82(101)83(116-89)73(94)65-92)115-80(100)63-70(57-51-45-42-36-33-27-21-15-9-3)113-79(99)60-54-48-39-30-24-18-12-6;/h68-74,81-85,87,92-94,101H,7-67H2,1-6H3,(H,90,95)(H,91,96)(H,102,103)(H,104,105)(H2,106,107,108);1H3/t68-,69-,70-,71+,72-,73-,74-,81-,82-,83-,84-,85-,87-,89-;/m1./s1
InChIKeyYIVGFFHRSHHJOE-LQLWRGPJSA-N
XLogP15.97
TPSA461.93 Ų
H-Bond Donors10
H-Bond Acceptors23
Rotatable Bonds78
Heavy Atoms119
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001725.28
LogP ≤ 515.97
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1023

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 azanium (2S)-3-[(2R,3R,4R,5S,6R)-6-[[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxymethyl]-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-decanoyloxytetradecanoyl]oxy-5-phosphonooxyoxan-2-yl]oxy-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,4R,5R,6R)-2-[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-5-hydroxy-2-[[(2R,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R,6R)-3-hydroxy-4-[(3R)-3-hydroxyhexadecanoyl]oxy-5-[[(3R)-3-hydroxyoctadecanoyl]amino]-6-phosphonooxyoxan-2-yl]methoxy]-5-[[(3R)-3-octadecanoyloxyoctadecanoyl]amino]-3-phosphonooxy-4-[(3R)-3-tetradecanoyloxyhexadecanoyl]oxyoxan-2-yl]methoxy]oxan-4-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid
CID 138404136
(2R,4R,5R,6S)-6-[(1R)-1-[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxyethyl]-2-[[(2R,3S,4R,5R,6R)-5-(3-dodecanoyloxytetradecanoylamino)-6-[[(2R,3S,4R,5R,6R)-3-hydroxy-5-(3-hydroxytetradecanoylamino)-4-(3-hydroxytetradecanoyloxy)-6-phosphonooxyoxan-2-yl]methoxy]-3-phosphonooxy-4-(3-tetradecanoyloxytetradecanoyloxy)oxan-2-yl]methoxy]-4,5-dihydroxyoxane-2-carboxylic acid
CID 101490780
2-[2-carboxy-6-(1,2-dihydroxyethyl)-2-[[5-(3-dodecanoyloxytetradecanoylamino)-6-[[3-hydroxy-6-[hydroxy(phosphonooxy)phosphoryl]oxy-5-(3-hydroxytetradecanoylamino)-4-(3-hydroxytetradecanoyloxy)oxan-2-yl]methoxy]-3-phosphonooxy-4-(3-tetradecanoyloxytetradecanoyloxy)oxan-2-yl]methoxy]-5-hydroxyoxan-4-yl]oxy-6-(1,2-dihydroxyethyl)-4,5-dihydroxyoxane-2-carboxylic acid
CID 821
(2S)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-[(2S,3R,4R,5S,6R)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-hexanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxypropanoate;triethylazanium
CID 139949817
(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-[(2R,3S,5R)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-decanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxypropanoic acid
CID 71452796
(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

Frequently Asked Questions

What is the IUPAC name of azanium (2S)-3-[(2R,3R,4R,5S,6R)-6-[[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxymethyl]-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-decanoyloxytetradecanoyl]oxy-5-phosphonooxyoxan-2-yl]oxy-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]propanoate?
The IUPAC name of azanium (2S)-3-[(2R,3R,4R,5S,6R)-6-[[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxymethyl]-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-decanoyloxytetradecanoyl]oxy-5-phosphonooxyoxan-2-yl]oxy-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]propanoate (CID 169080836) is azanium (2S)-3-[(2R,3R,4R,5S,6R)-6-[[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxymethyl]-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-decanoyloxytetradecanoyl]oxy-5-phosphonooxyoxan-2-yl]oxy-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]propanoate.
What is the SMILES notation for azanium (2S)-3-[(2R,3R,4R,5S,6R)-6-[[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxymethyl]-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-decanoyloxytetradecanoyl]oxy-5-phosphonooxyoxan-2-yl]oxy-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]propanoate?
The canonical SMILES for azanium (2S)-3-[(2R,3R,4R,5S,6R)-6-[[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxymethyl]-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-decanoyloxytetradecanoyl]oxy-5-phosphonooxyoxan-2-yl]oxy-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]propanoate is CCCCCCCCCCC[C@H](CC(=O)N[C@H]1[C@H](OC[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)C(=O)[O-])O[C@H](CO[C@]2(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O2)[C@@H](OP(=O)(O)O)[C@@H]1OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC.[NH4+].
What is the InChIKey of azanium (2S)-3-[(2R,3R,4R,5S,6R)-6-[[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxymethyl]-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-decanoyloxytetradecanoyl]oxy-5-phosphonooxyoxan-2-yl]oxy-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]propanoate?
The InChIKey is YIVGFFHRSHHJOE-LQLWRGPJSA-N. The full InChI is InChI=1S/C89H163N2O26P.H3N/c1-7-13-19-25-31-34-40-43-49-55-68(111-77(97)58-52-46-37-28-22-16-10-4)61-75(95)90-71(86(102)103)66-109-87-81(91-76(96)62-69(56-50-44-41-35-32-26-20-14-8-2)112-78(98)59-53-47-38-29-23-17-11-5)85(84(117-118(106,107)108)74(114-87)67-110-89(88(104)105)64-72(93)82(101)83(116-89)73(94)65-92)115-80(100)63-70(57-51-45-42-36-33-27-21-15-9-3)113-79(99)60-54-48-39-30-24-18-12-6;/h68-74,81-85,87,92-94,101H,7-67H2,1-6H3,(H,90,95)(H,91,96)(H,102,103)(H,104,105)(H2,106,107,108);1H3/t68-,69-,70-,71+,72-,73-,74-,81-,82-,83-,84-,85-,87-,89-;/m1./s1.
What are the key properties of azanium (2S)-3-[(2R,3R,4R,5S,6R)-6-[[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxymethyl]-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-decanoyloxytetradecanoyl]oxy-5-phosphonooxyoxan-2-yl]oxy-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]propanoate?
azanium (2S)-3-[(2R,3R,4R,5S,6R)-6-[[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxymethyl]-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-decanoyloxytetradecanoyl]oxy-5-phosphonooxyoxan-2-yl]oxy-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]propanoate has a molecular weight of 1725.28 g/mol, XLogP of 15.97, 78 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for azanium (2S)-3-[(2R,3R,4R,5S,6R)-6-[[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxymethyl]-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-decanoyloxytetradecanoyl]oxy-5-phosphonooxyoxan-2-yl]oxy-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]propanoate is sourced from PubChem (CID 169080836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).