[(2R,3R,4R,5S,6R)-4-decanoyloxy-3-[[(3R)-3-hydroxyhexadecanoyl]amino]-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl] (3R)-3-hydroxyoctadecanoate

C50H96NO13P — CID 139613962

About [(2R,3R,4R,5S,6R)-4-decanoyloxy-3-[[(3R)-3-hydroxyhexadecanoyl]amino]-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl] (3R)-3-hydroxyoctadecanoate

[(2R,3R,4R,5S,6R)-4-decanoyloxy-3-[[(3R)-3-hydroxyhexadecanoyl]amino]-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl] (3R)-3-hydroxyoctadecanoate (PubChem CID 139613962) has the molecular formula C50H96NO13P and a molecular weight of 950.29 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6R)-4-decanoyloxy-3-[[(3R)-3-hydroxyhexadecanoyl]amino]-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl] (3R)-3-hydroxyoctadecanoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5S,6R)-4-decanoyloxy-3-[[(3R)-3-hydroxyhexadecanoyl]amino]-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl] (3R)-3-hydroxyoctadecanoate
• PubChem CID: 139613962
• Molecular Formula: C50H96NO13P
• Molecular Weight: 950.29 g/mol
• Exact Mass: 949.66
• IUPAC Name: [(2R,3R,4R,5S,6R)-4-decanoyloxy-3-[[(3R)-3-hydroxyhexadecanoyl]amino]-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl] (3R)-3-hydroxyoctadecanoate
• SMILES: CCCCCCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H](OC(=O)CCCCCCCCC)[C@H]1NC(=O)C[C@H](O)CCCCCCCCCCCCC
• InChI: InChI=1S/C50H96NO13P/c1-4-7-10-13-16-18-20-21-23-25-28-30-33-36-42(54)39-46(57)63-50-47(51-44(55)38-41(53)35-32-29-27-24-22-19-17-14-11-8-5-2)49(48(43(40-52)61-50)64-65(58,59)60)62-45(56)37-34-31-26-15-12-9-6-3/h41-43,47-50,52-54H,4-40H2,1-3H3,(H,51,55)(H2,58,59,60)/t41-,42-,43-,47-,48-,49-,50-/m1/s1
• InChIKey: YSJDERXUJKHVLA-NWHLJVKFSA-N
• XLogP: 10.95
• TPSA: 218.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 44
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	950.29
LogP ≤ 5	10.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

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,3R,4R,5S,6R)-4-decanoyloxy-3-[[(3R)-3-hydroxyhexadecanoyl]amino]-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl] (3R)-3-hydroxyoctadecanoate?

The IUPAC name of [(2R,3R,4R,5S,6R)-4-decanoyloxy-3-[[(3R)-3-hydroxyhexadecanoyl]amino]-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl] (3R)-3-hydroxyoctadecanoate (CID 139613962) is [(2R,3R,4R,5S,6R)-4-decanoyloxy-3-[[(3R)-3-hydroxyhexadecanoyl]amino]-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl] (3R)-3-hydroxyoctadecanoate.

What is the SMILES notation for [(2R,3R,4R,5S,6R)-4-decanoyloxy-3-[[(3R)-3-hydroxyhexadecanoyl]amino]-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl] (3R)-3-hydroxyoctadecanoate?

The canonical SMILES for [(2R,3R,4R,5S,6R)-4-decanoyloxy-3-[[(3R)-3-hydroxyhexadecanoyl]amino]-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl] (3R)-3-hydroxyoctadecanoate is CCCCCCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H](OC(=O)CCCCCCCCC)[C@H]1NC(=O)C[C@H](O)CCCCCCCCCCCCC.

What is the InChIKey of [(2R,3R,4R,5S,6R)-4-decanoyloxy-3-[[(3R)-3-hydroxyhexadecanoyl]amino]-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl] (3R)-3-hydroxyoctadecanoate?

The InChIKey is YSJDERXUJKHVLA-NWHLJVKFSA-N. The full InChI is InChI=1S/C50H96NO13P/c1-4-7-10-13-16-18-20-21-23-25-28-30-33-36-42(54)39-46(57)63-50-47(51-44(55)38-41(53)35-32-29-27-24-22-19-17-14-11-8-5-2)49(48(43(40-52)61-50)64-65(58,59)60)62-45(56)37-34-31-26-15-12-9-6-3/h41-43,47-50,52-54H,4-40H2,1-3H3,(H,51,55)(H2,58,59,60)/t41-,42-,43-,47-,48-,49-,50-/m1/s1.

What are the key properties of [(2R,3R,4R,5S,6R)-4-decanoyloxy-3-[[(3R)-3-hydroxyhexadecanoyl]amino]-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl] (3R)-3-hydroxyoctadecanoate?

[(2R,3R,4R,5S,6R)-4-decanoyloxy-3-[[(3R)-3-hydroxyhexadecanoyl]amino]-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl] (3R)-3-hydroxyoctadecanoate has a molecular weight of 950.29 g/mol, XLogP of 10.95, 44 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5S,6R)-4-decanoyloxy-3-[[(3R)-3-hydroxyhexadecanoyl]amino]-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl] (3R)-3-hydroxyoctadecanoate is sourced from PubChem (CID 139613962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).