[(3R,4R,5S,6R)-2-hydroxy-3-(2-hydroxydodecanoylamino)-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] 3-tetradecanoyloxytetradecanoate

C46H88NO13P — CID 10350742

About [(3R,4R,5S,6R)-2-hydroxy-3-(2-hydroxydodecanoylamino)-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] 3-tetradecanoyloxytetradecanoate

[(3R,4R,5S,6R)-2-hydroxy-3-(2-hydroxydodecanoylamino)-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] 3-tetradecanoyloxytetradecanoate (PubChem CID 10350742) has the molecular formula C46H88NO13P and a molecular weight of 894.18 g/mol. Its IUPAC name is [(3R,4R,5S,6R)-2-hydroxy-3-(2-hydroxydodecanoylamino)-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] 3-tetradecanoyloxytetradecanoate.

Molecular Properties

• Compound Name: [(3R,4R,5S,6R)-2-hydroxy-3-(2-hydroxydodecanoylamino)-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] 3-tetradecanoyloxytetradecanoate
• PubChem CID: 10350742
• Molecular Formula: C46H88NO13P
• Molecular Weight: 894.18 g/mol
• Exact Mass: 893.60
• IUPAC Name: [(3R,4R,5S,6R)-2-hydroxy-3-(2-hydroxydodecanoylamino)-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] 3-tetradecanoyloxytetradecanoate
• SMILES: CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](CO)OC(O)[C@@H]1NC(=O)C(O)CCCCCCCCCC
• InChI: InChI=1S/C46H88NO13P/c1-4-7-10-13-16-19-20-22-25-28-31-34-40(50)57-37(32-29-26-23-21-17-14-11-8-5-2)35-41(51)59-44-42(46(53)58-39(36-48)43(44)60-61(54,55)56)47-45(52)38(49)33-30-27-24-18-15-12-9-6-3/h37-39,42-44,46,48-49,53H,4-36H2,1-3H3,(H,47,52)(H2,54,55,56)/t37?,38?,39-,42-,43-,44-,46?/m1/s1
• InChIKey: NRKHVIMQSPBPHZ-IMHINWOESA-N
• XLogP: 9.39
• TPSA: 218.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 40
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	894.18
LogP ≤ 5	9.39
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 [(3R,4R,5S,6R)-2-hydroxy-3-(2-hydroxydodecanoylamino)-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] 3-tetradecanoyloxytetradecanoate?

The IUPAC name of [(3R,4R,5S,6R)-2-hydroxy-3-(2-hydroxydodecanoylamino)-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] 3-tetradecanoyloxytetradecanoate (CID 10350742) is [(3R,4R,5S,6R)-2-hydroxy-3-(2-hydroxydodecanoylamino)-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] 3-tetradecanoyloxytetradecanoate.

What is the SMILES notation for [(3R,4R,5S,6R)-2-hydroxy-3-(2-hydroxydodecanoylamino)-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] 3-tetradecanoyloxytetradecanoate?

The canonical SMILES for [(3R,4R,5S,6R)-2-hydroxy-3-(2-hydroxydodecanoylamino)-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] 3-tetradecanoyloxytetradecanoate is CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](CO)OC(O)[C@@H]1NC(=O)C(O)CCCCCCCCCC.

What is the InChIKey of [(3R,4R,5S,6R)-2-hydroxy-3-(2-hydroxydodecanoylamino)-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] 3-tetradecanoyloxytetradecanoate?

The InChIKey is NRKHVIMQSPBPHZ-IMHINWOESA-N. The full InChI is InChI=1S/C46H88NO13P/c1-4-7-10-13-16-19-20-22-25-28-31-34-40(50)57-37(32-29-26-23-21-17-14-11-8-5-2)35-41(51)59-44-42(46(53)58-39(36-48)43(44)60-61(54,55)56)47-45(52)38(49)33-30-27-24-18-15-12-9-6-3/h37-39,42-44,46,48-49,53H,4-36H2,1-3H3,(H,47,52)(H2,54,55,56)/t37?,38?,39-,42-,43-,44-,46?/m1/s1.

What are the key properties of [(3R,4R,5S,6R)-2-hydroxy-3-(2-hydroxydodecanoylamino)-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] 3-tetradecanoyloxytetradecanoate?

[(3R,4R,5S,6R)-2-hydroxy-3-(2-hydroxydodecanoylamino)-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] 3-tetradecanoyloxytetradecanoate has a molecular weight of 894.18 g/mol, XLogP of 9.39, 40 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R,5S,6R)-2-hydroxy-3-(2-hydroxydodecanoylamino)-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] 3-tetradecanoyloxytetradecanoate is sourced from PubChem (CID 10350742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).