[(2R,3S,4R,5S)-3-hydroxy-2-[[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-5-phosphonooxyoxan-2-yl]oxymethyl]-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] (3R)-3-hydroxytetradecanoate

C68H129N2O19P — CID 78321829

IUPAC[(2R,3S,4R,5S)-3-hydroxy-2-[[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-5-phosphonooxyoxan-2-yl]oxymethyl]-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] (3R)-3-hydroxytetradecanoate
SMILESCCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](OC[C@H]2OC[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO)[C@@H](OP(=O)(O)O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC
InChIInChI=1S/C68H129N2O19P/c1-5-9-13-17-21-25-29-33-37-41-52(72)45-59(76)69-56-50-84-58(64(80)65(56)87-61(78)47-54(74)43-39-35-31-27-23-19-15-11-7-3)51-85-68-63(70-60(77)46-53(73)42-38-34-30-26-22-18-14-10-6-2)67(66(57(49-71)86-68)89-90(81,82)83)88-62(79)48-55(75)44-40-36-32-28-24-20-16-12-8-4/h52-58,63-68,71-75,80H,5-51H2,1-4H3,(H,69,76)(H,70,77)(H2,81,82,83)/t52-,53-,54-,55-,56+,57-,58-,63-,64-,65-,66-,67-,68-/m1/s1
InChIKeyCDNUBWTUZXTTGQ-VTNGUSMISA-N
MW1309.75 g/mol
LogP11.44
Rot. Bonds58

About [(2R,3S,4R,5S)-3-hydroxy-2-[[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-5-phosphonooxyoxan-2-yl]oxymethyl]-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] (3R)-3-hydroxytetradecanoate

[(2R,3S,4R,5S)-3-hydroxy-2-[[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-5-phosphonooxyoxan-2-yl]oxymethyl]-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] (3R)-3-hydroxytetradecanoate (PubChem CID 78321829) has the molecular formula C68H129N2O19P and a molecular weight of 1309.75 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-3-hydroxy-2-[[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-5-phosphonooxyoxan-2-yl]oxymethyl]-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] (3R)-3-hydroxytetradecanoate.

Molecular Properties

Compound Name[(2R,3S,4R,5S)-3-hydroxy-2-[[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-5-phosphonooxyoxan-2-yl]oxymethyl]-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] (3R)-3-hydroxytetradecanoate
PubChem CID78321829
Molecular FormulaC68H129N2O19P
Molecular Weight1309.75 g/mol
Exact Mass1308.89
IUPAC Name[(2R,3S,4R,5S)-3-hydroxy-2-[[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-5-phosphonooxyoxan-2-yl]oxymethyl]-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] (3R)-3-hydroxytetradecanoate
SMILESCCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](OC[C@H]2OC[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO)[C@@H](OP(=O)(O)O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC
InChIInChI=1S/C68H129N2O19P/c1-5-9-13-17-21-25-29-33-37-41-52(72)45-59(76)69-56-50-84-58(64(80)65(56)87-61(78)47-54(74)43-39-35-31-27-23-19-15-11-7-3)51-85-68-63(70-60(77)46-53(73)42-38-34-30-26-22-18-14-10-6-2)67(66(57(49-71)86-68)89-90(81,82)83)88-62(79)48-55(75)44-40-36-32-28-24-20-16-12-8-4/h52-58,63-68,71-75,80H,5-51H2,1-4H3,(H,69,76)(H,70,77)(H2,81,82,83)/t52-,53-,54-,55-,56+,57-,58-,63-,64-,65-,66-,67-,68-/m1/s1
InChIKeyCDNUBWTUZXTTGQ-VTNGUSMISA-N
XLogP11.44
TPSA326.63 Ų
H-Bond Donors10
H-Bond Acceptors17
Rotatable Bonds58
Heavy Atoms90
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001309.75
LogP ≤ 511.44
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(2R,3S,4R,5S)-3-hydroxy-2-[[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-5-phosphonooxyoxan-2-yl]oxymethyl]-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] (3R)-3-hydroxytetradecanoate with MolForge

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Related Compounds

[(3S,5S)-3-hydroxy-2-[[(2R,3S)-6-(hydroxymethyl)-3-(3-hydroxytetradecanoylamino)-4-(3-hydroxytetradecanoyloxy)-5-phosphonooxyoxan-2-yl]oxymethyl]-5-(3-hydroxytetradecanoylamino)-6-phosphonooxyoxan-4-yl] 3-hydroxytetradecanoate
CID 174094934
[(3S,4R,6S)-3-hydroxy-2-[[(2R,4R,5S)-6-(hydroxymethyl)-3-(3-hydroxytetradecanoylamino)-4-(3-hydroxytetradecanoyloxy)-5-phosphonooxyoxan-2-yl]oxymethyl]-5-(3-hydroxytetradecanoylamino)-6-phosphonooxyoxan-4-yl] 3-hydroxytetradecanoate
CID 153484229
[(4R,5S)-5-hydroxy-6-[[(2R,4R,5S)-6-(hydroxymethyl)-3-(3-hydroxytetradecanoylamino)-4-(3-hydroxytetradecanoyloxy)-5-phosphonooxyoxan-2-yl]oxymethyl]-3-(3-hydroxytetradecanoylamino)-4-(3-hydroxytetradecanoyloxy)oxan-2-yl]oxy-methylphosphinic acid
CID 158132007
[(2R,3S,4R,5R,6S)-3-hydroxy-2-[[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-3-(3-hydroxytetradecanoylamino)-5-phosphonooxy-4-tetradecanoyloxyoxan-2-yl]oxymethyl]-5-(3-hydroxytetradecanoylamino)-6-phosphonooxyoxan-4-yl] tetradecanoate
CID 10080161
[(3R)-1-[[(2R,3R,4R,5S,6R)-5-hydroxy-4-[(3R)-3-hydroxydecanoyl]oxy-6-[[(2R,3R,4R,5S,6R)-4-[(3R)-3-hydroxydecanoyl]oxy-3-[[(3R)-3-[(3R)-3-hydroxydodecanoyl]oxydodecanoyl]amino]-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxymethyl]-2-phosphonooxyoxan-3-yl]amino]-1-oxododecan-3-yl] (3R)-3-hydroxydodecanoate
CID 102244464
[1-[[(2S,4R,5S)-6-[[(2R,4R,5S)-4-(3-hexadecanoyloxytetradecanoyloxy)-6-(hydroxymethyl)-3-(3-hydroxytetradecanoylamino)-5-phosphonooxyoxan-2-yl]oxymethyl]-5-hydroxy-4-(3-hydroxytetradecanoyloxy)-2-phosphonooxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] hexadecanoate
CID 153484241
[(2R,3R,4R,5S,6R)-3-[[(3R)-3-hydroxydecanoyl]amino]-2-[(3R)-3-hydroxydodecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] (3R)-3-hydroxyoctadecanoate
CID 139613964
[(3R)-1-[[(2S,3R,4R,5S,6R)-2,5-dihydroxy-6-[[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-5-phosphonooxyoxan-2-yl]oxymethyl]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] hexadecanoate
CID 156615598
[1-[[6-[[3-(3-dodecanoyloxytetradecanoylamino)-6-(hydroxymethyl)-5-phosphonooxy-4-(3-tetradecanoyloxytetradecanoyloxy)oxan-2-yl]oxymethyl]-5-hydroxy-4-(3-hydroxytetradecanoyloxy)-2-phosphonooxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] hexadecanoate
CID 74434765
[(3S,6S)-2-[[(2R,5S)-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-6-(hydroxymethyl)-4-[(3R)-3-hydroxytetradecanoyl]oxy-5-phosphonooxyoxan-2-yl]oxymethyl]-3-hydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-6-methyloxan-4-yl] (3R)-3-hydroxytetradecanoate
CID 126537624
[(3S,5S)-2-[[(2R,3S,5S)-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-6-(hydroxymethyl)-5-phosphonooxy-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-3,6-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] (3R)-3-hydroxytetradecanoate
CID 126537117
[(2R,3R,4R,5S,6R)-3-(3-dodecanoyloxytetradecanoylamino)-2-[[(2R,3S,4R,5R,6R)-3-hydroxy-5-(3-hydroxytetradecanoylamino)-6-phosphonooxy-4-tetradecanoyloxyoxan-2-yl]methoxy]-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] 3-tetradecanoyloxytetradecanoate
CID 22875325

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S)-3-hydroxy-2-[[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-5-phosphonooxyoxan-2-yl]oxymethyl]-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] (3R)-3-hydroxytetradecanoate?
The IUPAC name of [(2R,3S,4R,5S)-3-hydroxy-2-[[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-5-phosphonooxyoxan-2-yl]oxymethyl]-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] (3R)-3-hydroxytetradecanoate (CID 78321829) is [(2R,3S,4R,5S)-3-hydroxy-2-[[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-5-phosphonooxyoxan-2-yl]oxymethyl]-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] (3R)-3-hydroxytetradecanoate.
What is the SMILES notation for [(2R,3S,4R,5S)-3-hydroxy-2-[[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-5-phosphonooxyoxan-2-yl]oxymethyl]-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] (3R)-3-hydroxytetradecanoate?
The canonical SMILES for [(2R,3S,4R,5S)-3-hydroxy-2-[[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-5-phosphonooxyoxan-2-yl]oxymethyl]-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] (3R)-3-hydroxytetradecanoate is CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](OC[C@H]2OC[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO)[C@@H](OP(=O)(O)O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC.
What is the InChIKey of [(2R,3S,4R,5S)-3-hydroxy-2-[[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-5-phosphonooxyoxan-2-yl]oxymethyl]-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] (3R)-3-hydroxytetradecanoate?
The InChIKey is CDNUBWTUZXTTGQ-VTNGUSMISA-N. The full InChI is InChI=1S/C68H129N2O19P/c1-5-9-13-17-21-25-29-33-37-41-52(72)45-59(76)69-56-50-84-58(64(80)65(56)87-61(78)47-54(74)43-39-35-31-27-23-19-15-11-7-3)51-85-68-63(70-60(77)46-53(73)42-38-34-30-26-22-18-14-10-6-2)67(66(57(49-71)86-68)89-90(81,82)83)88-62(79)48-55(75)44-40-36-32-28-24-20-16-12-8-4/h52-58,63-68,71-75,80H,5-51H2,1-4H3,(H,69,76)(H,70,77)(H2,81,82,83)/t52-,53-,54-,55-,56+,57-,58-,63-,64-,65-,66-,67-,68-/m1/s1.
What are the key properties of [(2R,3S,4R,5S)-3-hydroxy-2-[[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-5-phosphonooxyoxan-2-yl]oxymethyl]-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] (3R)-3-hydroxytetradecanoate?
[(2R,3S,4R,5S)-3-hydroxy-2-[[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-5-phosphonooxyoxan-2-yl]oxymethyl]-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] (3R)-3-hydroxytetradecanoate has a molecular weight of 1309.75 g/mol, XLogP of 11.44, 58 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S)-3-hydroxy-2-[[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-5-phosphonooxyoxan-2-yl]oxymethyl]-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] (3R)-3-hydroxytetradecanoate is sourced from PubChem (CID 78321829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).