[(2R,3R,4R,5S,6R)-3-(3-dodecanoyloxytetradecanoylamino)-2-[[(2R,3S,4R,5R,6R)-3-hydroxy-5-(3-hydroxytetradecanoylamino)-6-phosphonooxy-4-tetradecanoyloxyoxan-2-yl]methoxy]-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] 3-tetradecanoyloxytetradecanoate

C94H178N2O24P2 — CID 22875325

About [(2R,3R,4R,5S,6R)-3-(3-dodecanoyloxytetradecanoylamino)-2-[[(2R,3S,4R,5R,6R)-3-hydroxy-5-(3-hydroxytetradecanoylamino)-6-phosphonooxy-4-tetradecanoyloxyoxan-2-yl]methoxy]-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] 3-tetradecanoyloxytetradecanoate

[(2R,3R,4R,5S,6R)-3-(3-dodecanoyloxytetradecanoylamino)-2-[[(2R,3S,4R,5R,6R)-3-hydroxy-5-(3-hydroxytetradecanoylamino)-6-phosphonooxy-4-tetradecanoyloxyoxan-2-yl]methoxy]-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] 3-tetradecanoyloxytetradecanoate (PubChem CID 22875325) has the molecular formula C94H178N2O24P2 and a molecular weight of 1782.40 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6R)-3-(3-dodecanoyloxytetradecanoylamino)-2-[[(2R,3S,4R,5R,6R)-3-hydroxy-5-(3-hydroxytetradecanoylamino)-6-phosphonooxy-4-tetradecanoyloxyoxan-2-yl]methoxy]-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] 3-tetradecanoyloxytetradecanoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5S,6R)-3-(3-dodecanoyloxytetradecanoylamino)-2-[[(2R,3S,4R,5R,6R)-3-hydroxy-5-(3-hydroxytetradecanoylamino)-6-phosphonooxy-4-tetradecanoyloxyoxan-2-yl]methoxy]-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] 3-tetradecanoyloxytetradecanoate
• PubChem CID: 22875325
• Molecular Formula: C94H178N2O24P2
• Molecular Weight: 1782.40 g/mol
• Exact Mass: 1781.22
• IUPAC Name: [(2R,3R,4R,5S,6R)-3-(3-dodecanoyloxytetradecanoylamino)-2-[[(2R,3S,4R,5R,6R)-3-hydroxy-5-(3-hydroxytetradecanoylamino)-6-phosphonooxy-4-tetradecanoyloxyoxan-2-yl]methoxy]-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] 3-tetradecanoyloxytetradecanoate
• SMILES: CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)CC(CCCCCCCCCCC)OC(=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/C94H178N2O24P2/c1-7-13-19-25-31-37-39-45-51-57-63-69-84(102)114-78(67-61-55-49-43-35-29-23-17-11-5)73-86(104)118-92-88(96-82(100)72-77(66-60-54-48-42-34-28-22-16-10-4)113-83(101)68-62-56-50-44-36-30-24-18-12-6)93(115-79(74-97)90(92)119-121(106,107)108)112-75-80-89(105)91(117-85(103)70-64-58-52-46-40-38-32-26-20-14-8-2)87(94(116-80)120-122(109,110)111)95-81(99)71-76(98)65-59-53-47-41-33-27-21-15-9-3/h76-80,87-94,97-98,105H,7-75H2,1-6H3,(H,95,99)(H,96,100)(H2,106,107,108)(H2,109,110,111)/t76?,77?,78?,79-,80-,87-,88-,89-,90-,91-,92-,93-,94-/m1/s1
• InChIKey: VHIBSBAUWZQXMG-CKIHSIBPSA-N
• XLogP: 21.63
• TPSA: 385.30 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 20
• Rotatable Bonds: 84
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1782.40
LogP ≤ 5	21.63
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	20

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,3R,4R,5S,6R)-3-(3-dodecanoyloxytetradecanoylamino)-2-[[(2R,3S,4R,5R,6R)-3-hydroxy-5-(3-hydroxytetradecanoylamino)-6-phosphonooxy-4-tetradecanoyloxyoxan-2-yl]methoxy]-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] 3-tetradecanoyloxytetradecanoate?

The IUPAC name of [(2R,3R,4R,5S,6R)-3-(3-dodecanoyloxytetradecanoylamino)-2-[[(2R,3S,4R,5R,6R)-3-hydroxy-5-(3-hydroxytetradecanoylamino)-6-phosphonooxy-4-tetradecanoyloxyoxan-2-yl]methoxy]-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] 3-tetradecanoyloxytetradecanoate (CID 22875325) is [(2R,3R,4R,5S,6R)-3-(3-dodecanoyloxytetradecanoylamino)-2-[[(2R,3S,4R,5R,6R)-3-hydroxy-5-(3-hydroxytetradecanoylamino)-6-phosphonooxy-4-tetradecanoyloxyoxan-2-yl]methoxy]-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] 3-tetradecanoyloxytetradecanoate.

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

The canonical SMILES for [(2R,3R,4R,5S,6R)-3-(3-dodecanoyloxytetradecanoylamino)-2-[[(2R,3S,4R,5R,6R)-3-hydroxy-5-(3-hydroxytetradecanoylamino)-6-phosphonooxy-4-tetradecanoyloxyoxan-2-yl]methoxy]-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] 3-tetradecanoyloxytetradecanoate is CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)CC(CCCCCCCCCCC)OC(=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,3R,4R,5S,6R)-3-(3-dodecanoyloxytetradecanoylamino)-2-[[(2R,3S,4R,5R,6R)-3-hydroxy-5-(3-hydroxytetradecanoylamino)-6-phosphonooxy-4-tetradecanoyloxyoxan-2-yl]methoxy]-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] 3-tetradecanoyloxytetradecanoate?

The InChIKey is VHIBSBAUWZQXMG-CKIHSIBPSA-N. The full InChI is InChI=1S/C94H178N2O24P2/c1-7-13-19-25-31-37-39-45-51-57-63-69-84(102)114-78(67-61-55-49-43-35-29-23-17-11-5)73-86(104)118-92-88(96-82(100)72-77(66-60-54-48-42-34-28-22-16-10-4)113-83(101)68-62-56-50-44-36-30-24-18-12-6)93(115-79(74-97)90(92)119-121(106,107)108)112-75-80-89(105)91(117-85(103)70-64-58-52-46-40-38-32-26-20-14-8-2)87(94(116-80)120-122(109,110)111)95-81(99)71-76(98)65-59-53-47-41-33-27-21-15-9-3/h76-80,87-94,97-98,105H,7-75H2,1-6H3,(H,95,99)(H,96,100)(H2,106,107,108)(H2,109,110,111)/t76?,77?,78?,79-,80-,87-,88-,89-,90-,91-,92-,93-,94-/m1/s1.

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

[(2R,3R,4R,5S,6R)-3-(3-dodecanoyloxytetradecanoylamino)-2-[[(2R,3S,4R,5R,6R)-3-hydroxy-5-(3-hydroxytetradecanoylamino)-6-phosphonooxy-4-tetradecanoyloxyoxan-2-yl]methoxy]-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] 3-tetradecanoyloxytetradecanoate has a molecular weight of 1782.40 g/mol, XLogP of 21.63, 84 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5S,6R)-3-(3-dodecanoyloxytetradecanoylamino)-2-[[(2R,3S,4R,5R,6R)-3-hydroxy-5-(3-hydroxytetradecanoylamino)-6-phosphonooxy-4-tetradecanoyloxyoxan-2-yl]methoxy]-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] 3-tetradecanoyloxytetradecanoate is sourced from PubChem (CID 22875325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).