[(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

C94H177N2O19P — CID 90955153

IUPAC[(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
SMILESCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@@H](COC1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)C(=O)OC
InChIInChI=1S/C94H177N2O19P/c1-8-14-20-26-32-38-41-47-53-59-65-71-86(100)110-79(68-62-56-50-44-35-29-23-17-11-4)74-84(98)95-82(93(104)108-7)78-109-94-90(96-85(99)75-80(69-63-57-51-45-36-30-24-18-12-5)111-87(101)72-66-60-54-48-42-39-33-27-21-15-9-2)92(91(83(77-97)113-94)115-116(105,106)107)114-89(103)76-81(70-64-58-52-46-37-31-25-19-13-6)112-88(102)73-67-61-55-49-43-40-34-28-22-16-10-3/h79-83,90-92,94,97H,8-78H2,1-7H3,(H,95,98)(H,96,99)(H2,105,106,107)/t79-,80-,81-,82+,83-,90-,91-,92-,94?/m1/s1
InChIKeyYZPWLGHCBJMJDT-MREGSUFRSA-N
MW1670.42 g/mol
LogP24.02
Rot. Bonds85

About [(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

[(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 (PubChem CID 90955153) has the molecular formula C94H177N2O19P and a molecular weight of 1670.42 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID90955153
Molecular FormulaC94H177N2O19P
Molecular Weight1670.42 g/mol
Exact Mass1669.27
IUPAC Name[(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
SMILESCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@@H](COC1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)C(=O)OC
InChIInChI=1S/C94H177N2O19P/c1-8-14-20-26-32-38-41-47-53-59-65-71-86(100)110-79(68-62-56-50-44-35-29-23-17-11-4)74-84(98)95-82(93(104)108-7)78-109-94-90(96-85(99)75-80(69-63-57-51-45-36-30-24-18-12-5)111-87(101)72-66-60-54-48-42-39-33-27-21-15-9-2)92(91(83(77-97)113-94)115-116(105,106)107)114-89(103)76-81(70-64-58-52-46-37-31-25-19-13-6)112-88(102)73-67-61-55-49-43-40-34-28-22-16-10-3/h79-83,90-92,94,97H,8-78H2,1-7H3,(H,95,98)(H,96,99)(H2,105,106,107)/t79-,80-,81-,82+,83-,90-,91-,92-,94?/m1/s1
InChIKeyYZPWLGHCBJMJDT-MREGSUFRSA-N
XLogP24.02
TPSA295.15 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds85
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001670.42
LogP ≤ 524.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

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 [(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 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,3R,4R,5S,6R)-2-[(2S)-3-amino-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-oxopropoxy]-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] (3R)-3-decanoyloxytetradecanoate
CID 10351567
[(2R,3R,4R,5S,6R)-2-[(2S)-3-amino-3-oxo-2-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]propoxy]-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate
CID 56626892
(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
[(2R,3R,4R,5S,6R)-2-[(2S)-3-amino-2-[[(3R)-3-hexanoyloxytetradecanoyl]amino]-3-oxopropoxy]-3-[[(3R)-3-hexanoyloxytetradecanoyl]amino]-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] (3R)-3-hexanoyloxytetradecanoate;N,N-diethylethanamine
CID 173279902
(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@@H](COC1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)C(=O)OC.
What is the InChIKey of [(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?
The InChIKey is YZPWLGHCBJMJDT-MREGSUFRSA-N. The full InChI is InChI=1S/C94H177N2O19P/c1-8-14-20-26-32-38-41-47-53-59-65-71-86(100)110-79(68-62-56-50-44-35-29-23-17-11-4)74-84(98)95-82(93(104)108-7)78-109-94-90(96-85(99)75-80(69-63-57-51-45-36-30-24-18-12-5)111-87(101)72-66-60-54-48-42-39-33-27-21-15-9-2)92(91(83(77-97)113-94)115-116(105,106)107)114-89(103)76-81(70-64-58-52-46-37-31-25-19-13-6)112-88(102)73-67-61-55-49-43-40-34-28-22-16-10-3/h79-83,90-92,94,97H,8-78H2,1-7H3,(H,95,98)(H,96,99)(H2,105,106,107)/t79-,80-,81-,82+,83-,90-,91-,92-,94?/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 1670.42 g/mol, XLogP of 24.02, 85 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 90955153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).