[(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

C68H130N2O21P2 — CID 10080161

About [(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

[(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 (PubChem CID 10080161) has the molecular formula C68H130N2O21P2 and a molecular weight of 1373.73 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 10080161
• Molecular Formula: C68H130N2O21P2
• Molecular Weight: 1373.73 g/mol
• Exact Mass: 1372.86
• IUPAC Name: [(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
• SMILES: CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](NC(=O)CC(O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@@H](OP(=O)(O)O)[C@H](NC(=O)CC(O)CCCCCCCCCCC)[C@@H](OC(=O)CCCCCCCCCCCCC)[C@@H]2O)O[C@H](CO)[C@H]1OP(=O)(O)O
• InChI: InChI=1S/C68H130N2O21P2/c1-5-9-13-17-21-25-27-31-35-39-43-47-59(76)88-65-61(69-57(74)49-53(72)45-41-37-33-29-23-19-15-11-7-3)68(91-93(82,83)84)87-56(63(65)78)52-85-67-62(70-58(75)50-54(73)46-42-38-34-30-24-20-16-12-8-4)66(64(55(51-71)86-67)90-92(79,80)81)89-60(77)48-44-40-36-32-28-26-22-18-14-10-6-2/h53-56,61-68,71-73,78H,5-52H2,1-4H3,(H,69,74)(H,70,75)(H2,79,80,81)(H2,82,83,84)/t53?,54?,55-,56-,61-,62-,63-,64-,65-,66-,67-,68+/m1/s1
• InChIKey: DTAZIQZYMNFDOP-GOQPLNSBSA-N
• XLogP: 12.93
• TPSA: 352.93 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 60
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1373.73
LogP ≤ 5	12.93
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](NC(=O)CC(O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@@H](OP(=O)(O)O)[C@H](NC(=O)CC(O)CCCCCCCCCCC)[C@@H](OC(=O)CCCCCCCCCCCCC)[C@@H]2O)O[C@H](CO)[C@H]1OP(=O)(O)O.

What is the InChIKey of [(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?

The InChIKey is DTAZIQZYMNFDOP-GOQPLNSBSA-N. The full InChI is InChI=1S/C68H130N2O21P2/c1-5-9-13-17-21-25-27-31-35-39-43-47-59(76)88-65-61(69-57(74)49-53(72)45-41-37-33-29-23-19-15-11-7-3)68(91-93(82,83)84)87-56(63(65)78)52-85-67-62(70-58(75)50-54(73)46-42-38-34-30-24-20-16-12-8-4)66(64(55(51-71)86-67)90-92(79,80)81)89-60(77)48-44-40-36-32-28-26-22-18-14-10-6-2/h53-56,61-68,71-73,78H,5-52H2,1-4H3,(H,69,74)(H,70,75)(H2,79,80,81)(H2,82,83,84)/t53?,54?,55-,56-,61-,62-,63-,64-,65-,66-,67-,68+/m1/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 1373.73 g/mol, XLogP of 12.93, 60 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 10080161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).