[(2R,3S,4R,5R,6R)-2-[[2-(dimethylamino)acetyl]oxymethyl]-6-hydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-3-phosphonooxyoxan-4-yl] 2-tetradecanoyloxytetradecanoate

C52H99N2O14P — CID 139604379

About [(2R,3S,4R,5R,6R)-2-[[2-(dimethylamino)acetyl]oxymethyl]-6-hydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-3-phosphonooxyoxan-4-yl] 2-tetradecanoyloxytetradecanoate

[(2R,3S,4R,5R,6R)-2-[[2-(dimethylamino)acetyl]oxymethyl]-6-hydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-3-phosphonooxyoxan-4-yl] 2-tetradecanoyloxytetradecanoate (PubChem CID 139604379) has the molecular formula C52H99N2O14P and a molecular weight of 1007.34 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-2-[[2-(dimethylamino)acetyl]oxymethyl]-6-hydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-3-phosphonooxyoxan-4-yl] 2-tetradecanoyloxytetradecanoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6R)-2-[[2-(dimethylamino)acetyl]oxymethyl]-6-hydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-3-phosphonooxyoxan-4-yl] 2-tetradecanoyloxytetradecanoate
• PubChem CID: 139604379
• Molecular Formula: C52H99N2O14P
• Molecular Weight: 1007.34 g/mol
• Exact Mass: 1006.68
• IUPAC Name: [(2R,3S,4R,5R,6R)-2-[[2-(dimethylamino)acetyl]oxymethyl]-6-hydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-3-phosphonooxyoxan-4-yl] 2-tetradecanoyloxytetradecanoate
• SMILES: CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCC)C(=O)O[C@@H]1[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@H](O)O[C@H](COC(=O)CN(C)C)[C@H]1OP(=O)(O)O
• InChI: InChI=1S/C52H99N2O14P/c1-6-9-12-15-18-21-23-26-29-32-35-38-46(57)65-43(37-34-31-28-25-22-19-16-13-10-7-2)51(59)67-50-48(53-45(56)39-42(55)36-33-30-27-24-20-17-14-11-8-3)52(60)66-44(49(50)68-69(61,62)63)41-64-47(58)40-54(4)5/h42-44,48-50,52,55,60H,6-41H2,1-5H3,(H,53,56)(H2,61,62,63)/t42-,43?,44-,48-,49-,50-,52-/m1/s1
• InChIKey: KHKGREZHPSGYRR-FSUHUNITSA-N
• XLogP: 10.28
• TPSA: 227.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 45
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1007.34
LogP ≤ 5	10.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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,6R)-2-[[2-(dimethylamino)acetyl]oxymethyl]-6-hydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-3-phosphonooxyoxan-4-yl] 2-tetradecanoyloxytetradecanoate?

The IUPAC name of [(2R,3S,4R,5R,6R)-2-[[2-(dimethylamino)acetyl]oxymethyl]-6-hydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-3-phosphonooxyoxan-4-yl] 2-tetradecanoyloxytetradecanoate (CID 139604379) is [(2R,3S,4R,5R,6R)-2-[[2-(dimethylamino)acetyl]oxymethyl]-6-hydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-3-phosphonooxyoxan-4-yl] 2-tetradecanoyloxytetradecanoate.

What is the SMILES notation for [(2R,3S,4R,5R,6R)-2-[[2-(dimethylamino)acetyl]oxymethyl]-6-hydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-3-phosphonooxyoxan-4-yl] 2-tetradecanoyloxytetradecanoate?

The canonical SMILES for [(2R,3S,4R,5R,6R)-2-[[2-(dimethylamino)acetyl]oxymethyl]-6-hydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-3-phosphonooxyoxan-4-yl] 2-tetradecanoyloxytetradecanoate is CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCC)C(=O)O[C@@H]1[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@H](O)O[C@H](COC(=O)CN(C)C)[C@H]1OP(=O)(O)O.

What is the InChIKey of [(2R,3S,4R,5R,6R)-2-[[2-(dimethylamino)acetyl]oxymethyl]-6-hydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-3-phosphonooxyoxan-4-yl] 2-tetradecanoyloxytetradecanoate?

The InChIKey is KHKGREZHPSGYRR-FSUHUNITSA-N. The full InChI is InChI=1S/C52H99N2O14P/c1-6-9-12-15-18-21-23-26-29-32-35-38-46(57)65-43(37-34-31-28-25-22-19-16-13-10-7-2)51(59)67-50-48(53-45(56)39-42(55)36-33-30-27-24-20-17-14-11-8-3)52(60)66-44(49(50)68-69(61,62)63)41-64-47(58)40-54(4)5/h42-44,48-50,52,55,60H,6-41H2,1-5H3,(H,53,56)(H2,61,62,63)/t42-,43?,44-,48-,49-,50-,52-/m1/s1.

What are the key properties of [(2R,3S,4R,5R,6R)-2-[[2-(dimethylamino)acetyl]oxymethyl]-6-hydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-3-phosphonooxyoxan-4-yl] 2-tetradecanoyloxytetradecanoate?

[(2R,3S,4R,5R,6R)-2-[[2-(dimethylamino)acetyl]oxymethyl]-6-hydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-3-phosphonooxyoxan-4-yl] 2-tetradecanoyloxytetradecanoate has a molecular weight of 1007.34 g/mol, XLogP of 10.28, 45 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6R)-2-[[2-(dimethylamino)acetyl]oxymethyl]-6-hydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-3-phosphonooxyoxan-4-yl] 2-tetradecanoyloxytetradecanoate is sourced from PubChem (CID 139604379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).