[(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

C75H143N4O18P — CID 173279902

IUPAC[(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
SMILESCCCCCCCCCCC[C@H](CC(=O)N[C@H]1[C@H](OC[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCC)C(N)=O)O[C@H](CO)[C@@H](OP(=O)(O)O)[C@@H]1OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCC)OC(=O)CCCCC.CCN(CC)CC
InChIInChI=1S/C69H128N3O18P.C6H15N/c1-7-13-19-22-25-28-31-34-40-43-54(85-61(76)46-37-16-10-4)49-59(74)71-57(68(70)80)53-84-69-65(72-60(75)50-55(86-62(77)47-38-17-11-5)44-41-35-32-29-26-23-20-14-8-2)67(66(58(52-73)88-69)90-91(81,82)83)89-64(79)51-56(87-63(78)48-39-18-12-6)45-42-36-33-30-27-24-21-15-9-3;1-4-7(5-2)6-3/h54-58,65-67,69,73H,7-53H2,1-6H3,(H2,70,80)(H,71,74)(H,72,75)(H2,81,82,83);4-6H2,1-3H3/t54-,55-,56-,57+,58-,65-,66-,67-,69-;/m1./s1
InChIKeyXIVZYIIBNPUDSW-MOZLOVBESA-N
MW1419.95 g/mol
LogP15.32
Rot. Bonds64

About [(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

[(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 (PubChem CID 173279902) has the molecular formula C75H143N4O18P and a molecular weight of 1419.95 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID173279902
Molecular FormulaC75H143N4O18P
Molecular Weight1419.95 g/mol
Exact Mass1419.01
IUPAC Name[(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
SMILESCCCCCCCCCCC[C@H](CC(=O)N[C@H]1[C@H](OC[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCC)C(N)=O)O[C@H](CO)[C@@H](OP(=O)(O)O)[C@@H]1OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCC)OC(=O)CCCCC.CCN(CC)CC
InChIInChI=1S/C69H128N3O18P.C6H15N/c1-7-13-19-22-25-28-31-34-40-43-54(85-61(76)46-37-16-10-4)49-59(74)71-57(68(70)80)53-84-69-65(72-60(75)50-55(86-62(77)47-38-17-11-5)44-41-35-32-29-26-23-20-14-8-2)67(66(58(52-73)88-69)90-91(81,82)83)89-64(79)51-56(87-63(78)48-39-18-12-6)45-42-36-33-30-27-24-21-15-9-3;1-4-7(5-2)6-3/h54-58,65-67,69,73H,7-53H2,1-6H3,(H2,70,80)(H,71,74)(H,72,75)(H2,81,82,83);4-6H2,1-3H3/t54-,55-,56-,57+,58-,65-,66-,67-,69-;/m1./s1
InChIKeyXIVZYIIBNPUDSW-MOZLOVBESA-N
XLogP15.32
TPSA315.18 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds64
Heavy Atoms98
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001419.95
LogP ≤ 515.32
H-Bond Donors ≤ 56
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,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 with MolForge

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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
[(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
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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCCCCCCCCC[C@H](CC(=O)N[C@H]1[C@H](OC[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCC)C(N)=O)O[C@H](CO)[C@@H](OP(=O)(O)O)[C@@H]1OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCC)OC(=O)CCCCC.CCN(CC)CC.
What is the InChIKey of [(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?
The InChIKey is XIVZYIIBNPUDSW-MOZLOVBESA-N. The full InChI is InChI=1S/C69H128N3O18P.C6H15N/c1-7-13-19-22-25-28-31-34-40-43-54(85-61(76)46-37-16-10-4)49-59(74)71-57(68(70)80)53-84-69-65(72-60(75)50-55(86-62(77)47-38-17-11-5)44-41-35-32-29-26-23-20-14-8-2)67(66(58(52-73)88-69)90-91(81,82)83)89-64(79)51-56(87-63(78)48-39-18-12-6)45-42-36-33-30-27-24-21-15-9-3;1-4-7(5-2)6-3/h54-58,65-67,69,73H,7-53H2,1-6H3,(H2,70,80)(H,71,74)(H,72,75)(H2,81,82,83);4-6H2,1-3H3/t54-,55-,56-,57+,58-,65-,66-,67-,69-;/m1./s1.
What are the key properties of [(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?
[(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 has a molecular weight of 1419.95 g/mol, XLogP of 15.32, 64 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 173279902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).