[(2R,3R,4R,5S,6R)-3-[[(3R)-3-hydroxydecanoyl]amino]-2-[(3R)-3-hydroxydodecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] (3R)-3-hydroxyoctadecanoate

C46H88NO14P — CID 139613964

IUPAC[(2R,3R,4R,5S,6R)-3-[[(3R)-3-hydroxydecanoyl]amino]-2-[(3R)-3-hydroxydodecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] (3R)-3-hydroxyoctadecanoate
SMILESCCCCCCCCCCCCCCC[C@@H](O)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@H](O)CCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCC)O[C@H](CO)[C@H]1OP(=O)(O)O
InChIInChI=1S/C46H88NO14P/c1-4-7-10-13-15-16-17-18-19-20-22-25-28-30-37(50)33-41(53)59-45-43(47-40(52)32-36(49)29-26-23-12-9-6-3)46(58-39(35-48)44(45)61-62(55,56)57)60-42(54)34-38(51)31-27-24-21-14-11-8-5-2/h36-39,43-46,48-51H,4-35H2,1-3H3,(H,47,52)(H2,55,56,57)/t36-,37-,38-,39-,43-,44-,45-,46-/m1/s1
InChIKeyHTUZBNQLNPLLKT-UECKANSBSA-N
MW910.18 g/mol
LogP8.36
Rot. Bonds40

About [(2R,3R,4R,5S,6R)-3-[[(3R)-3-hydroxydecanoyl]amino]-2-[(3R)-3-hydroxydodecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] (3R)-3-hydroxyoctadecanoate

[(2R,3R,4R,5S,6R)-3-[[(3R)-3-hydroxydecanoyl]amino]-2-[(3R)-3-hydroxydodecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] (3R)-3-hydroxyoctadecanoate (PubChem CID 139613964) has the molecular formula C46H88NO14P and a molecular weight of 910.18 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6R)-3-[[(3R)-3-hydroxydecanoyl]amino]-2-[(3R)-3-hydroxydodecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] (3R)-3-hydroxyoctadecanoate.

Molecular Properties

Compound Name[(2R,3R,4R,5S,6R)-3-[[(3R)-3-hydroxydecanoyl]amino]-2-[(3R)-3-hydroxydodecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] (3R)-3-hydroxyoctadecanoate
PubChem CID139613964
Molecular FormulaC46H88NO14P
Molecular Weight910.18 g/mol
Exact Mass909.59
IUPAC Name[(2R,3R,4R,5S,6R)-3-[[(3R)-3-hydroxydecanoyl]amino]-2-[(3R)-3-hydroxydodecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] (3R)-3-hydroxyoctadecanoate
SMILESCCCCCCCCCCCCCCC[C@@H](O)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@H](O)CCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCC)O[C@H](CO)[C@H]1OP(=O)(O)O
InChIInChI=1S/C46H88NO14P/c1-4-7-10-13-15-16-17-18-19-20-22-25-28-30-37(50)33-41(53)59-45-43(47-40(52)32-36(49)29-26-23-12-9-6-3)46(58-39(35-48)44(45)61-62(55,56)57)60-42(54)34-38(51)31-27-24-21-14-11-8-5-2/h36-39,43-46,48-51H,4-35H2,1-3H3,(H,47,52)(H2,55,56,57)/t36-,37-,38-,39-,43-,44-,45-,46-/m1/s1
InChIKeyHTUZBNQLNPLLKT-UECKANSBSA-N
XLogP8.36
TPSA238.61 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds40
Heavy Atoms62
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500910.18
LogP ≤ 58.36
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5S,6R)-3-[[(3R)-3-hydroxydecanoyl]amino]-2-[(3R)-3-hydroxydodecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] (3R)-3-hydroxyoctadecanoate with MolForge

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Related Compounds

[(2R,3R,4R,5S,6R)-4-decanoyloxy-3-[[(3R)-3-hydroxyhexadecanoyl]amino]-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl] (3R)-3-hydroxyoctadecanoate
CID 139613962
[(2R,3R,4R,5S,6R)-3-(decanoylamino)-2-[(3R)-3-hydroxyhexadecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] (3R)-3-hydroxyhexadecanoate
CID 139613947
[(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
[(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
[(3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-5-phosphonooxyoxan-4-yl] 3-undecylpentadecanoate
CID 18650157
[(3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-3-(3-hydroxytetradecanoylamino)-5-phosphonooxyoxan-4-yl] 3-undecylheptadecanoate
CID 10463436
[(3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-5-phosphonooxyoxan-4-yl] 3-undecylhenicosanoate
CID 18650155
[(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,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,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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6R)-3-[[(3R)-3-hydroxydecanoyl]amino]-2-[(3R)-3-hydroxydodecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] (3R)-3-hydroxyoctadecanoate?
The IUPAC name of [(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) is [(2R,3R,4R,5S,6R)-3-[[(3R)-3-hydroxydecanoyl]amino]-2-[(3R)-3-hydroxydodecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] (3R)-3-hydroxyoctadecanoate.
What is the SMILES notation for [(2R,3R,4R,5S,6R)-3-[[(3R)-3-hydroxydecanoyl]amino]-2-[(3R)-3-hydroxydodecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] (3R)-3-hydroxyoctadecanoate?
The canonical SMILES for [(2R,3R,4R,5S,6R)-3-[[(3R)-3-hydroxydecanoyl]amino]-2-[(3R)-3-hydroxydodecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] (3R)-3-hydroxyoctadecanoate is CCCCCCCCCCCCCCC[C@@H](O)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@H](O)CCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCC)O[C@H](CO)[C@H]1OP(=O)(O)O.
What is the InChIKey of [(2R,3R,4R,5S,6R)-3-[[(3R)-3-hydroxydecanoyl]amino]-2-[(3R)-3-hydroxydodecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] (3R)-3-hydroxyoctadecanoate?
The InChIKey is HTUZBNQLNPLLKT-UECKANSBSA-N. The full InChI is InChI=1S/C46H88NO14P/c1-4-7-10-13-15-16-17-18-19-20-22-25-28-30-37(50)33-41(53)59-45-43(47-40(52)32-36(49)29-26-23-12-9-6-3)46(58-39(35-48)44(45)61-62(55,56)57)60-42(54)34-38(51)31-27-24-21-14-11-8-5-2/h36-39,43-46,48-51H,4-35H2,1-3H3,(H,47,52)(H2,55,56,57)/t36-,37-,38-,39-,43-,44-,45-,46-/m1/s1.
What are the key properties of [(2R,3R,4R,5S,6R)-3-[[(3R)-3-hydroxydecanoyl]amino]-2-[(3R)-3-hydroxydodecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] (3R)-3-hydroxyoctadecanoate?
[(2R,3R,4R,5S,6R)-3-[[(3R)-3-hydroxydecanoyl]amino]-2-[(3R)-3-hydroxydodecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] (3R)-3-hydroxyoctadecanoate has a molecular weight of 910.18 g/mol, XLogP of 8.36, 40 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S,6R)-3-[[(3R)-3-hydroxydecanoyl]amino]-2-[(3R)-3-hydroxydodecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] (3R)-3-hydroxyoctadecanoate is sourced from PubChem (CID 139613964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).