[(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

C69H132N2O22P2 — CID 158132007

IUPAC[(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
SMILESCCCCCCCCCCCC(O)CC(=O)NC1C(OP(C)(=O)O)OC(CO[C@@H]2OC(CO)[C@@H](OP(=O)(O)O)[C@H](OC(=O)CC(O)CCCCCCCCCCC)C2NC(=O)CC(O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)CC(O)CCCCCCCCCCC
InChIInChI=1S/C69H132N2O22P2/c1-6-10-14-18-22-26-30-34-38-42-52(73)46-58(77)70-62-66(90-60(79)48-54(75)44-40-36-32-28-24-20-16-12-8-3)64(81)57(89-69(62)93-94(5,82)83)51-87-68-63(71-59(78)47-53(74)43-39-35-31-27-23-19-15-11-7-2)67(65(56(50-72)88-68)92-95(84,85)86)91-61(80)49-55(76)45-41-37-33-29-25-21-17-13-9-4/h52-57,62-69,72-76,81H,6-51H2,1-5H3,(H,70,77)(H,71,78)(H,82,83)(H2,84,85,86)/t52?,53?,54?,55?,56?,57?,62?,63?,64-,65-,66-,67-,68-,69?/m1/s1
InChIKeyKOMNMYJKESADFY-FWQWJPLZSA-N
MW1403.75 g/mol
LogP11.60
Rot. Bonds60

About [(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

[(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 (PubChem CID 158132007) has the molecular formula C69H132N2O22P2 and a molecular weight of 1403.75 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID158132007
Molecular FormulaC69H132N2O22P2
Molecular Weight1403.75 g/mol
Exact Mass1402.87
IUPAC Name[(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
SMILESCCCCCCCCCCCC(O)CC(=O)NC1C(OP(C)(=O)O)OC(CO[C@@H]2OC(CO)[C@@H](OP(=O)(O)O)[C@H](OC(=O)CC(O)CCCCCCCCCCC)C2NC(=O)CC(O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)CC(O)CCCCCCCCCCC
InChIInChI=1S/C69H132N2O22P2/c1-6-10-14-18-22-26-30-34-38-42-52(73)46-58(77)70-62-66(90-60(79)48-54(75)44-40-36-32-28-24-20-16-12-8-3)64(81)57(89-69(62)93-94(5,82)83)51-87-68-63(71-59(78)47-53(74)43-39-35-31-27-23-19-15-11-7-2)67(65(56(50-72)88-68)92-95(84,85)86)91-61(80)49-55(76)45-41-37-33-29-25-21-17-13-9-4/h52-57,62-69,72-76,81H,6-51H2,1-5H3,(H,70,77)(H,71,78)(H,82,83)(H2,84,85,86)/t52?,53?,54?,55?,56?,57?,62?,63?,64-,65-,66-,67-,68-,69?/m1/s1
InChIKeyKOMNMYJKESADFY-FWQWJPLZSA-N
XLogP11.60
TPSA373.16 Ų
H-Bond Donors11
H-Bond Acceptors19
Rotatable Bonds60
Heavy Atoms95
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001403.75
LogP ≤ 511.60
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze [(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 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
[(2R,3S,5S)-3-[[(3R)-3-hexadecanoyloxytetradecanoyl]amino]-6-[[(2R,3S,5S)-4-[(3R)-3-hexadecanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-5-hydroxy-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid
CID 159162735
[6-[[4-[(3R)-3-dodecanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-5-hydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid
CID 158949099
[(2R,3S,5S)-3-[[(3R)-3-hexadecanoyloxytetradecanoyl]amino]-6-[[(2R,3S,5S)-4-[(3R)-3-hexadecanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-5-hydroxy-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid;[(2R,3S,5S)-5-hydroxy-6-[[(2R,3S,5S)-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-5-phosphonooxyoxan-2-yl]oxymethyl]-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid
CID 161268077
[(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
[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
[(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
[(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
[(4R,5S)-6-[[(2R,4R)-4-(3-dodecanoyloxytetradecanoyloxy)-5-hydroxy-6-(hydroxymethyl)-3-(3-hydroxytetradecanoylamino)oxan-2-yl]oxymethyl]-3-(3-hexadecanoyloxytetradecanoylamino)-5-hydroxy-4-(3-hydroxytetradecanoyloxy)oxan-2-yl]oxy-methylphosphinic acid;[(4R,5S)-3-(3-hexadecanoyloxytetradecanoylamino)-6-[[(2R,4R)-4-(3-hexadecanoyloxytetradecanoyloxy)-5-hydroxy-6-(hydroxymethyl)-3-(3-hydroxytetradecanoylamino)oxan-2-yl]oxymethyl]-5-hydroxy-4-(3-hydroxytetradecanoyloxy)oxan-2-yl]oxy-methylphosphinic acid
CID 167670668

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCCCCCCCCCC(O)CC(=O)NC1C(OP(C)(=O)O)OC(CO[C@@H]2OC(CO)[C@@H](OP(=O)(O)O)[C@H](OC(=O)CC(O)CCCCCCCCCCC)C2NC(=O)CC(O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)CC(O)CCCCCCCCCCC.
What is the InChIKey of [(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?
The InChIKey is KOMNMYJKESADFY-FWQWJPLZSA-N. The full InChI is InChI=1S/C69H132N2O22P2/c1-6-10-14-18-22-26-30-34-38-42-52(73)46-58(77)70-62-66(90-60(79)48-54(75)44-40-36-32-28-24-20-16-12-8-3)64(81)57(89-69(62)93-94(5,82)83)51-87-68-63(71-59(78)47-53(74)43-39-35-31-27-23-19-15-11-7-2)67(65(56(50-72)88-68)92-95(84,85)86)91-61(80)49-55(76)45-41-37-33-29-25-21-17-13-9-4/h52-57,62-69,72-76,81H,6-51H2,1-5H3,(H,70,77)(H,71,78)(H,82,83)(H2,84,85,86)/t52?,53?,54?,55?,56?,57?,62?,63?,64-,65-,66-,67-,68-,69?/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 1403.75 g/mol, XLogP of 11.60, 60 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 158132007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).