N,N-diethylethanamine;2-[2-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxyethyl-[(3R)-3-tetradecanoyloxytetradecanoyl]amino]acetic acid

C100H192N3O19P — CID 173116934

IUPACN,N-diethylethanamine;2-[2-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxyethyl-[(3R)-3-tetradecanoyloxytetradecanoyl]amino]acetic acid
SMILESCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@H]1[C@H](OCCN(CC(=O)O)C(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)O[C@H](CO)[C@@H](OP(=O)(O)O)[C@@H]1OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC.CCN(CC)CC
InChIInChI=1S/C94H177N2O19P.C6H15N/c1-7-13-19-25-31-37-40-46-52-58-64-70-87(102)110-80(67-61-55-49-43-34-28-22-16-10-4)75-84(98)95-91-93(114-90(105)77-82(69-63-57-51-45-36-30-24-18-12-6)112-89(104)72-66-60-54-48-42-39-33-27-21-15-9-3)92(115-116(106,107)108)83(79-97)113-94(91)109-74-73-96(78-86(100)101)85(99)76-81(68-62-56-50-44-35-29-23-17-11-5)111-88(103)71-65-59-53-47-41-38-32-26-20-14-8-2;1-4-7(5-2)6-3/h80-83,91-94,97H,7-79H2,1-6H3,(H,95,98)(H,100,101)(H2,106,107,108);4-6H2,1-3H3/t80-,81-,82-,83-,91-,92-,93-,94-;/m1./s1
InChIKeySPTFSWNIGFXCOO-ZXYORYQBSA-N
MW1771.61 g/mol
LogP25.63
Rot. Bonds89

About N,N-diethylethanamine;2-[2-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxyethyl-[(3R)-3-tetradecanoyloxytetradecanoyl]amino]acetic acid

N,N-diethylethanamine;2-[2-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxyethyl-[(3R)-3-tetradecanoyloxytetradecanoyl]amino]acetic acid (PubChem CID 173116934) has the molecular formula C100H192N3O19P and a molecular weight of 1771.61 g/mol. Its IUPAC name is N,N-diethylethanamine;2-[2-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxyethyl-[(3R)-3-tetradecanoyloxytetradecanoyl]amino]acetic acid.

Molecular Properties

Compound NameN,N-diethylethanamine;2-[2-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxyethyl-[(3R)-3-tetradecanoyloxytetradecanoyl]amino]acetic acid
PubChem CID173116934
Molecular FormulaC100H192N3O19P
Molecular Weight1771.61 g/mol
Exact Mass1770.39
IUPAC NameN,N-diethylethanamine;2-[2-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxyethyl-[(3R)-3-tetradecanoyloxytetradecanoyl]amino]acetic acid
SMILESCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@H]1[C@H](OCCN(CC(=O)O)C(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)O[C@H](CO)[C@@H](OP(=O)(O)O)[C@@H]1OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC.CCN(CC)CC
InChIInChI=1S/C94H177N2O19P.C6H15N/c1-7-13-19-25-31-37-40-46-52-58-64-70-87(102)110-80(67-61-55-49-43-34-28-22-16-10-4)75-84(98)95-91-93(114-90(105)77-82(69-63-57-51-45-36-30-24-18-12-6)112-89(104)72-66-60-54-48-42-39-33-27-21-15-9-3)92(115-116(106,107)108)83(79-97)113-94(91)109-74-73-96(78-86(100)101)85(99)76-81(68-62-56-50-44-35-29-23-17-11-5)111-88(103)71-65-59-53-47-41-38-32-26-20-14-8-2;1-4-7(5-2)6-3/h80-83,91-94,97H,7-79H2,1-6H3,(H,95,98)(H,100,101)(H2,106,107,108);4-6H2,1-3H3/t80-,81-,82-,83-,91-,92-,93-,94-;/m1./s1
InChIKeySPTFSWNIGFXCOO-ZXYORYQBSA-N
XLogP25.63
TPSA300.60 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds89
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001771.61
LogP ≤ 525.63
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 N,N-diethylethanamine;2-[2-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxyethyl-[(3R)-3-tetradecanoyloxytetradecanoyl]amino]acetic acid 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-hexanoyloxytetradecanoyl]amino]-3-oxopropoxy]-3-[[(3R)-3-hexanoyloxytetradecanoyl]amino]-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] (3R)-3-hexanoyloxytetradecanoate;N,N-diethylethanamine
CID 173279902
[(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
N,N-diethylethanamine;[(2R,3S,4R,5S,6S)-2-(hydroxymethyl)-6-[(2S)-3-hydroxy-2-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]propoxy]-3-phosphonooxy-5-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate
CID 173116732
(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,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-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-decanoyloxytetradecanoyl]amino]-3-oxopropoxy]-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] (3R)-3-decanoyloxytetradecanoate
CID 10351567

Frequently Asked Questions

What is the IUPAC name of N,N-diethylethanamine;2-[2-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxyethyl-[(3R)-3-tetradecanoyloxytetradecanoyl]amino]acetic acid?
The IUPAC name of N,N-diethylethanamine;2-[2-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxyethyl-[(3R)-3-tetradecanoyloxytetradecanoyl]amino]acetic acid (CID 173116934) is N,N-diethylethanamine;2-[2-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxyethyl-[(3R)-3-tetradecanoyloxytetradecanoyl]amino]acetic acid.
What is the SMILES notation for N,N-diethylethanamine;2-[2-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxyethyl-[(3R)-3-tetradecanoyloxytetradecanoyl]amino]acetic acid?
The canonical SMILES for N,N-diethylethanamine;2-[2-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxyethyl-[(3R)-3-tetradecanoyloxytetradecanoyl]amino]acetic acid is CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@H]1[C@H](OCCN(CC(=O)O)C(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)O[C@H](CO)[C@@H](OP(=O)(O)O)[C@@H]1OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC.CCN(CC)CC.
What is the InChIKey of N,N-diethylethanamine;2-[2-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxyethyl-[(3R)-3-tetradecanoyloxytetradecanoyl]amino]acetic acid?
The InChIKey is SPTFSWNIGFXCOO-ZXYORYQBSA-N. The full InChI is InChI=1S/C94H177N2O19P.C6H15N/c1-7-13-19-25-31-37-40-46-52-58-64-70-87(102)110-80(67-61-55-49-43-34-28-22-16-10-4)75-84(98)95-91-93(114-90(105)77-82(69-63-57-51-45-36-30-24-18-12-6)112-89(104)72-66-60-54-48-42-39-33-27-21-15-9-3)92(115-116(106,107)108)83(79-97)113-94(91)109-74-73-96(78-86(100)101)85(99)76-81(68-62-56-50-44-35-29-23-17-11-5)111-88(103)71-65-59-53-47-41-38-32-26-20-14-8-2;1-4-7(5-2)6-3/h80-83,91-94,97H,7-79H2,1-6H3,(H,95,98)(H,100,101)(H2,106,107,108);4-6H2,1-3H3/t80-,81-,82-,83-,91-,92-,93-,94-;/m1./s1.
What are the key properties of N,N-diethylethanamine;2-[2-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxyethyl-[(3R)-3-tetradecanoyloxytetradecanoyl]amino]acetic acid?
N,N-diethylethanamine;2-[2-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxyethyl-[(3R)-3-tetradecanoyloxytetradecanoyl]amino]acetic acid has a molecular weight of 1771.61 g/mol, XLogP of 25.63, 89 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylethanamine;2-[2-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxyethyl-[(3R)-3-tetradecanoyloxytetradecanoyl]amino]acetic acid is sourced from PubChem (CID 173116934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).