2-[(2S,3R,4R,5S,6R)-4-[(3R)-3-dodecoxytetradecoxy]-6-(methoxymethyl)-5-phosphonooxy-3-[[(3R)-3-[(Z)-tetradec-7-enoxy]tetradecanoyl]amino]oxan-2-yl]oxyacetic acid

C63H122NO13P — CID 11040473

About 2-[(2S,3R,4R,5S,6R)-4-[(3R)-3-dodecoxytetradecoxy]-6-(methoxymethyl)-5-phosphonooxy-3-[[(3R)-3-[(Z)-tetradec-7-enoxy]tetradecanoyl]amino]oxan-2-yl]oxyacetic acid

2-[(2S,3R,4R,5S,6R)-4-[(3R)-3-dodecoxytetradecoxy]-6-(methoxymethyl)-5-phosphonooxy-3-[[(3R)-3-[(Z)-tetradec-7-enoxy]tetradecanoyl]amino]oxan-2-yl]oxyacetic acid (PubChem CID 11040473) has the molecular formula C63H122NO13P and a molecular weight of 1132.64 g/mol. Its IUPAC name is 2-[(2S,3R,4R,5S,6R)-4-[(3R)-3-dodecoxytetradecoxy]-6-(methoxymethyl)-5-phosphonooxy-3-[[(3R)-3-[(Z)-tetradec-7-enoxy]tetradecanoyl]amino]oxan-2-yl]oxyacetic acid.

Molecular Properties

• Compound Name: 2-[(2S,3R,4R,5S,6R)-4-[(3R)-3-dodecoxytetradecoxy]-6-(methoxymethyl)-5-phosphonooxy-3-[[(3R)-3-[(Z)-tetradec-7-enoxy]tetradecanoyl]amino]oxan-2-yl]oxyacetic acid
• PubChem CID: 11040473
• Molecular Formula: C63H122NO13P
• Molecular Weight: 1132.64 g/mol
• Exact Mass: 1131.87
• IUPAC Name: 2-[(2S,3R,4R,5S,6R)-4-[(3R)-3-dodecoxytetradecoxy]-6-(methoxymethyl)-5-phosphonooxy-3-[[(3R)-3-[(Z)-tetradec-7-enoxy]tetradecanoyl]amino]oxan-2-yl]oxyacetic acid
• SMILES: CCCCCC/C=C\CCCCCCO[C@H](CCCCCCCCCCC)CC(=O)N[C@H]1[C@@H](OCC(=O)O)O[C@H](COC)[C@@H](OP(=O)(O)O)[C@@H]1OCC[C@@H](CCCCCCCCCCC)OCCCCCCCCCCCC
• InChI: InChI=1S/C63H122NO13P/c1-6-10-14-18-22-26-28-29-33-37-41-45-50-73-56(47-43-39-35-31-25-21-17-13-9-4)52-58(65)64-60-62(61(77-78(68,69)70)57(53-71-5)76-63(60)75-54-59(66)67)74-51-48-55(46-42-38-34-30-24-20-16-12-8-3)72-49-44-40-36-32-27-23-19-15-11-7-2/h26,28,55-57,60-63H,6-25,27,29-54H2,1-5H3,(H,64,65)(H,66,67)(H2,68,69,70)/b28-26-/t55-,56-,57-,60-,61-,62-,63+/m1/s1
• InChIKey: RGUUOQKVAOMAEC-SAJHELMZSA-N
• XLogP: 16.60
• TPSA: 188.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 59
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1132.64
LogP ≤ 5	16.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4R,5S,6R)-4-[(3R)-3-dodecoxytetradecoxy]-6-(methoxymethyl)-5-phosphonooxy-3-[[(3R)-3-[(Z)-tetradec-7-enoxy]tetradecanoyl]amino]oxan-2-yl]oxyacetic acid?

The IUPAC name of 2-[(2S,3R,4R,5S,6R)-4-[(3R)-3-dodecoxytetradecoxy]-6-(methoxymethyl)-5-phosphonooxy-3-[[(3R)-3-[(Z)-tetradec-7-enoxy]tetradecanoyl]amino]oxan-2-yl]oxyacetic acid (CID 11040473) is 2-[(2S,3R,4R,5S,6R)-4-[(3R)-3-dodecoxytetradecoxy]-6-(methoxymethyl)-5-phosphonooxy-3-[[(3R)-3-[(Z)-tetradec-7-enoxy]tetradecanoyl]amino]oxan-2-yl]oxyacetic acid.

What is the SMILES notation for 2-[(2S,3R,4R,5S,6R)-4-[(3R)-3-dodecoxytetradecoxy]-6-(methoxymethyl)-5-phosphonooxy-3-[[(3R)-3-[(Z)-tetradec-7-enoxy]tetradecanoyl]amino]oxan-2-yl]oxyacetic acid?

The canonical SMILES for 2-[(2S,3R,4R,5S,6R)-4-[(3R)-3-dodecoxytetradecoxy]-6-(methoxymethyl)-5-phosphonooxy-3-[[(3R)-3-[(Z)-tetradec-7-enoxy]tetradecanoyl]amino]oxan-2-yl]oxyacetic acid is CCCCCC/C=C\CCCCCCO[C@H](CCCCCCCCCCC)CC(=O)N[C@H]1[C@@H](OCC(=O)O)O[C@H](COC)[C@@H](OP(=O)(O)O)[C@@H]1OCC[C@@H](CCCCCCCCCCC)OCCCCCCCCCCCC.

What is the InChIKey of 2-[(2S,3R,4R,5S,6R)-4-[(3R)-3-dodecoxytetradecoxy]-6-(methoxymethyl)-5-phosphonooxy-3-[[(3R)-3-[(Z)-tetradec-7-enoxy]tetradecanoyl]amino]oxan-2-yl]oxyacetic acid?

The InChIKey is RGUUOQKVAOMAEC-SAJHELMZSA-N. The full InChI is InChI=1S/C63H122NO13P/c1-6-10-14-18-22-26-28-29-33-37-41-45-50-73-56(47-43-39-35-31-25-21-17-13-9-4)52-58(65)64-60-62(61(77-78(68,69)70)57(53-71-5)76-63(60)75-54-59(66)67)74-51-48-55(46-42-38-34-30-24-20-16-12-8-3)72-49-44-40-36-32-27-23-19-15-11-7-2/h26,28,55-57,60-63H,6-25,27,29-54H2,1-5H3,(H,64,65)(H,66,67)(H2,68,69,70)/b28-26-/t55-,56-,57-,60-,61-,62-,63+/m1/s1.

What are the key properties of 2-[(2S,3R,4R,5S,6R)-4-[(3R)-3-dodecoxytetradecoxy]-6-(methoxymethyl)-5-phosphonooxy-3-[[(3R)-3-[(Z)-tetradec-7-enoxy]tetradecanoyl]amino]oxan-2-yl]oxyacetic acid?

2-[(2S,3R,4R,5S,6R)-4-[(3R)-3-dodecoxytetradecoxy]-6-(methoxymethyl)-5-phosphonooxy-3-[[(3R)-3-[(Z)-tetradec-7-enoxy]tetradecanoyl]amino]oxan-2-yl]oxyacetic acid has a molecular weight of 1132.64 g/mol, XLogP of 16.60, 59 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3R,4R,5S,6R)-4-[(3R)-3-dodecoxytetradecoxy]-6-(methoxymethyl)-5-phosphonooxy-3-[[(3R)-3-[(Z)-tetradec-7-enoxy]tetradecanoyl]amino]oxan-2-yl]oxyacetic acid is sourced from PubChem (CID 11040473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).