[(3S,6S)-2-[[(2R,5S)-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-6-(hydroxymethyl)-4-[(3R)-3-hydroxytetradecanoyl]oxy-5-phosphonooxyoxan-2-yl]oxymethyl]-3-hydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-6-methyloxan-4-yl] (3R)-3-hydroxytetradecanoate

C81H153N2O20P — CID 126537624

About [(3S,6S)-2-[[(2R,5S)-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-6-(hydroxymethyl)-4-[(3R)-3-hydroxytetradecanoyl]oxy-5-phosphonooxyoxan-2-yl]oxymethyl]-3-hydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-6-methyloxan-4-yl] (3R)-3-hydroxytetradecanoate

[(3S,6S)-2-[[(2R,5S)-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-6-(hydroxymethyl)-4-[(3R)-3-hydroxytetradecanoyl]oxy-5-phosphonooxyoxan-2-yl]oxymethyl]-3-hydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-6-methyloxan-4-yl] (3R)-3-hydroxytetradecanoate (PubChem CID 126537624) has the molecular formula C81H153N2O20P and a molecular weight of 1506.08 g/mol. Its IUPAC name is [(3S,6S)-2-[[(2R,5S)-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-6-(hydroxymethyl)-4-[(3R)-3-hydroxytetradecanoyl]oxy-5-phosphonooxyoxan-2-yl]oxymethyl]-3-hydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-6-methyloxan-4-yl] (3R)-3-hydroxytetradecanoate.

Molecular Properties

• Compound Name: [(3S,6S)-2-[[(2R,5S)-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-6-(hydroxymethyl)-4-[(3R)-3-hydroxytetradecanoyl]oxy-5-phosphonooxyoxan-2-yl]oxymethyl]-3-hydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-6-methyloxan-4-yl] (3R)-3-hydroxytetradecanoate
• PubChem CID: 126537624
• Molecular Formula: C81H153N2O20P
• Molecular Weight: 1506.08 g/mol
• Exact Mass: 1505.08
• IUPAC Name: [(3S,6S)-2-[[(2R,5S)-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-6-(hydroxymethyl)-4-[(3R)-3-hydroxytetradecanoyl]oxy-5-phosphonooxyoxan-2-yl]oxymethyl]-3-hydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-6-methyloxan-4-yl] (3R)-3-hydroxytetradecanoate
• SMILES: CCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)NC1C(OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H](OP(=O)(O)O)C(CO)O[C@H]1OCC1O[C@@H](C)C(NC(=O)C[C@H](O)CCCCCCCCCCC)C(OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]1O
• InChI: InChI=1S/C81H153N2O20P/c1-7-12-17-22-27-32-37-42-47-52-64(85)57-70(88)82-75-63(6)98-69(77(93)79(75)101-73(91)58-65(86)53-48-43-38-33-28-23-18-13-8-2)62-97-81-76(80(78(68(61-84)100-81)103-104(94,95)96)102-74(92)59-66(87)54-49-44-39-34-29-24-19-14-9-3)83-71(89)60-67(55-50-45-40-35-30-25-20-15-10-4)99-72(90)56-51-46-41-36-31-26-21-16-11-5/h63-69,75-81,84-87,93H,7-62H2,1-6H3,(H,82,88)(H,83,89)(H2,94,95,96)/t63-,64+,65+,66+,67+,68?,69?,75?,76?,77+,78+,79?,80?,81+/m0/s1
• InChIKey: RYWZPDNLBUUEPY-FCBAMNEDSA-N
• XLogP: 16.30
• TPSA: 332.70 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 69
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1506.08
LogP ≤ 5	16.30
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

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 [(3S,6S)-2-[[(2R,5S)-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-6-(hydroxymethyl)-4-[(3R)-3-hydroxytetradecanoyl]oxy-5-phosphonooxyoxan-2-yl]oxymethyl]-3-hydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-6-methyloxan-4-yl] (3R)-3-hydroxytetradecanoate?

The IUPAC name of [(3S,6S)-2-[[(2R,5S)-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-6-(hydroxymethyl)-4-[(3R)-3-hydroxytetradecanoyl]oxy-5-phosphonooxyoxan-2-yl]oxymethyl]-3-hydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-6-methyloxan-4-yl] (3R)-3-hydroxytetradecanoate (CID 126537624) is [(3S,6S)-2-[[(2R,5S)-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-6-(hydroxymethyl)-4-[(3R)-3-hydroxytetradecanoyl]oxy-5-phosphonooxyoxan-2-yl]oxymethyl]-3-hydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-6-methyloxan-4-yl] (3R)-3-hydroxytetradecanoate.

What is the SMILES notation for [(3S,6S)-2-[[(2R,5S)-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-6-(hydroxymethyl)-4-[(3R)-3-hydroxytetradecanoyl]oxy-5-phosphonooxyoxan-2-yl]oxymethyl]-3-hydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-6-methyloxan-4-yl] (3R)-3-hydroxytetradecanoate?

The canonical SMILES for [(3S,6S)-2-[[(2R,5S)-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-6-(hydroxymethyl)-4-[(3R)-3-hydroxytetradecanoyl]oxy-5-phosphonooxyoxan-2-yl]oxymethyl]-3-hydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-6-methyloxan-4-yl] (3R)-3-hydroxytetradecanoate is CCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)NC1C(OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H](OP(=O)(O)O)C(CO)O[C@H]1OCC1O[C@@H](C)C(NC(=O)C[C@H](O)CCCCCCCCCCC)C(OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]1O.

What is the InChIKey of [(3S,6S)-2-[[(2R,5S)-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-6-(hydroxymethyl)-4-[(3R)-3-hydroxytetradecanoyl]oxy-5-phosphonooxyoxan-2-yl]oxymethyl]-3-hydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-6-methyloxan-4-yl] (3R)-3-hydroxytetradecanoate?

The InChIKey is RYWZPDNLBUUEPY-FCBAMNEDSA-N. The full InChI is InChI=1S/C81H153N2O20P/c1-7-12-17-22-27-32-37-42-47-52-64(85)57-70(88)82-75-63(6)98-69(77(93)79(75)101-73(91)58-65(86)53-48-43-38-33-28-23-18-13-8-2)62-97-81-76(80(78(68(61-84)100-81)103-104(94,95)96)102-74(92)59-66(87)54-49-44-39-34-29-24-19-14-9-3)83-71(89)60-67(55-50-45-40-35-30-25-20-15-10-4)99-72(90)56-51-46-41-36-31-26-21-16-11-5/h63-69,75-81,84-87,93H,7-62H2,1-6H3,(H,82,88)(H,83,89)(H2,94,95,96)/t63-,64+,65+,66+,67+,68?,69?,75?,76?,77+,78+,79?,80?,81+/m0/s1.

What are the key properties of [(3S,6S)-2-[[(2R,5S)-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-6-(hydroxymethyl)-4-[(3R)-3-hydroxytetradecanoyl]oxy-5-phosphonooxyoxan-2-yl]oxymethyl]-3-hydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-6-methyloxan-4-yl] (3R)-3-hydroxytetradecanoate?

[(3S,6S)-2-[[(2R,5S)-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-6-(hydroxymethyl)-4-[(3R)-3-hydroxytetradecanoyl]oxy-5-phosphonooxyoxan-2-yl]oxymethyl]-3-hydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-6-methyloxan-4-yl] (3R)-3-hydroxytetradecanoate has a molecular weight of 1506.08 g/mol, XLogP of 16.30, 69 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,6S)-2-[[(2R,5S)-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-6-(hydroxymethyl)-4-[(3R)-3-hydroxytetradecanoyl]oxy-5-phosphonooxyoxan-2-yl]oxymethyl]-3-hydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-6-methyloxan-4-yl] (3R)-3-hydroxytetradecanoate is sourced from PubChem (CID 126537624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).