(2S,3R,4R,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3-acetamido-6-(methoxymethyl)-5-phosphonooxy-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-5-hydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxane-2-carboxylic acid

C72H133N2O21P — CID 10677996

About (2S,3R,4R,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3-acetamido-6-(methoxymethyl)-5-phosphonooxy-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-5-hydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxane-2-carboxylic acid

(2S,3R,4R,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3-acetamido-6-(methoxymethyl)-5-phosphonooxy-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-5-hydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxane-2-carboxylic acid (PubChem CID 10677996) has the molecular formula C72H133N2O21P and a molecular weight of 1393.82 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3-acetamido-6-(methoxymethyl)-5-phosphonooxy-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-5-hydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R,4R,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3-acetamido-6-(methoxymethyl)-5-phosphonooxy-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-5-hydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxane-2-carboxylic acid
• PubChem CID: 10677996
• Molecular Formula: C72H133N2O21P
• Molecular Weight: 1393.82 g/mol
• Exact Mass: 1392.91
• IUPAC Name: (2S,3R,4R,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3-acetamido-6-(methoxymethyl)-5-phosphonooxy-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-5-hydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxane-2-carboxylic acid
• SMILES: CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(C)=O)[C@H](OC[C@H]2O[C@H](C(=O)O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](COC)[C@H]1OP(=O)(O)O
• InChI: InChI=1S/C72H133N2O21P/c1-7-11-15-19-23-27-28-32-36-40-44-48-61(79)90-57(47-43-39-35-31-26-22-18-14-10-4)51-63(81)94-69-65(73-54(5)75)72(92-59(52-88-6)67(69)95-96(85,86)87)89-53-58-66(82)68(93-62(80)50-56(77)46-42-38-34-30-25-21-17-13-9-3)64(70(91-58)71(83)84)74-60(78)49-55(76)45-41-37-33-29-24-20-16-12-8-2/h55-59,64-70,72,76-77,82H,7-53H2,1-6H3,(H,73,75)(H,74,78)(H,83,84)(H2,85,86,87)/t55-,56-,57-,58-,59-,64-,65-,66-,67-,68-,69-,70+,72-/m1/s1
• InChIKey: WLRKTAXVDKEQMF-UDXRIDPISA-N
• XLogP: 13.15
• TPSA: 338.77 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 61
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1393.82
LogP ≤ 5	13.15
H-Bond Donors ≤ 5	8
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 (2S,3R,4R,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3-acetamido-6-(methoxymethyl)-5-phosphonooxy-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-5-hydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3R,4R,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3-acetamido-6-(methoxymethyl)-5-phosphonooxy-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-5-hydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxane-2-carboxylic acid (CID 10677996) is (2S,3R,4R,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3-acetamido-6-(methoxymethyl)-5-phosphonooxy-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-5-hydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3R,4R,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3-acetamido-6-(methoxymethyl)-5-phosphonooxy-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-5-hydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3R,4R,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3-acetamido-6-(methoxymethyl)-5-phosphonooxy-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-5-hydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxane-2-carboxylic acid is CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(C)=O)[C@H](OC[C@H]2O[C@H](C(=O)O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](COC)[C@H]1OP(=O)(O)O.

What is the InChIKey of (2S,3R,4R,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3-acetamido-6-(methoxymethyl)-5-phosphonooxy-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-5-hydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxane-2-carboxylic acid?

The InChIKey is WLRKTAXVDKEQMF-UDXRIDPISA-N. The full InChI is InChI=1S/C72H133N2O21P/c1-7-11-15-19-23-27-28-32-36-40-44-48-61(79)90-57(47-43-39-35-31-26-22-18-14-10-4)51-63(81)94-69-65(73-54(5)75)72(92-59(52-88-6)67(69)95-96(85,86)87)89-53-58-66(82)68(93-62(80)50-56(77)46-42-38-34-30-25-21-17-13-9-3)64(70(91-58)71(83)84)74-60(78)49-55(76)45-41-37-33-29-24-20-16-12-8-2/h55-59,64-70,72,76-77,82H,7-53H2,1-6H3,(H,73,75)(H,74,78)(H,83,84)(H2,85,86,87)/t55-,56-,57-,58-,59-,64-,65-,66-,67-,68-,69-,70+,72-/m1/s1.

What are the key properties of (2S,3R,4R,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3-acetamido-6-(methoxymethyl)-5-phosphonooxy-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-5-hydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxane-2-carboxylic acid?

(2S,3R,4R,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3-acetamido-6-(methoxymethyl)-5-phosphonooxy-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-5-hydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxane-2-carboxylic acid has a molecular weight of 1393.82 g/mol, XLogP of 13.15, 61 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3-acetamido-6-(methoxymethyl)-5-phosphonooxy-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-5-hydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 10677996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).