(2S,4S,5R,6R)-5-acetamido-2-[6-[(3,5-didodecoxybenzoyl)amino]hexoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

C48H84N2O12 — CID 102333462

About (2S,4S,5R,6R)-5-acetamido-2-[6-[(3,5-didodecoxybenzoyl)amino]hexoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

(2S,4S,5R,6R)-5-acetamido-2-[6-[(3,5-didodecoxybenzoyl)amino]hexoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 102333462) has the molecular formula C48H84N2O12 and a molecular weight of 881.20 g/mol. Its IUPAC name is (2S,4S,5R,6R)-5-acetamido-2-[6-[(3,5-didodecoxybenzoyl)amino]hexoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S,5R,6R)-5-acetamido-2-[6-[(3,5-didodecoxybenzoyl)amino]hexoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• PubChem CID: 102333462
• Molecular Formula: C48H84N2O12
• Molecular Weight: 881.20 g/mol
• Exact Mass: 880.60
• IUPAC Name: (2S,4S,5R,6R)-5-acetamido-2-[6-[(3,5-didodecoxybenzoyl)amino]hexoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• SMILES: CCCCCCCCCCCCOc1cc(OCCCCCCCCCCCC)cc(C(=O)NCCCCCCO[C@@]2(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O2)c1
• InChI: InChI=1S/C48H84N2O12/c1-4-6-8-10-12-14-16-18-21-25-29-59-39-32-38(33-40(34-39)60-30-26-22-19-17-15-13-11-9-7-5-2)46(56)49-28-24-20-23-27-31-61-48(47(57)58)35-41(53)43(50-37(3)52)45(62-48)44(55)42(54)36-51/h32-34,41-45,51,53-55H,4-31,35-36H2,1-3H3,(H,49,56)(H,50,52)(H,57,58)/t41-,42+,43+,44+,45+,48-/m0/s1
• InChIKey: GJCNVAZHHOQYST-BXPYPPSRSA-N
• XLogP: 7.74
• TPSA: 213.34 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 38
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	881.20
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R,6R)-5-acetamido-2-[6-[(3,5-didodecoxybenzoyl)amino]hexoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The IUPAC name of (2S,4S,5R,6R)-5-acetamido-2-[6-[(3,5-didodecoxybenzoyl)amino]hexoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 102333462) is (2S,4S,5R,6R)-5-acetamido-2-[6-[(3,5-didodecoxybenzoyl)amino]hexoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

What is the SMILES notation for (2S,4S,5R,6R)-5-acetamido-2-[6-[(3,5-didodecoxybenzoyl)amino]hexoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The canonical SMILES for (2S,4S,5R,6R)-5-acetamido-2-[6-[(3,5-didodecoxybenzoyl)amino]hexoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is CCCCCCCCCCCCOc1cc(OCCCCCCCCCCCC)cc(C(=O)NCCCCCCO[C@@]2(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O2)c1.

What is the InChIKey of (2S,4S,5R,6R)-5-acetamido-2-[6-[(3,5-didodecoxybenzoyl)amino]hexoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The InChIKey is GJCNVAZHHOQYST-BXPYPPSRSA-N. The full InChI is InChI=1S/C48H84N2O12/c1-4-6-8-10-12-14-16-18-21-25-29-59-39-32-38(33-40(34-39)60-30-26-22-19-17-15-13-11-9-7-5-2)46(56)49-28-24-20-23-27-31-61-48(47(57)58)35-41(53)43(50-37(3)52)45(62-48)44(55)42(54)36-51/h32-34,41-45,51,53-55H,4-31,35-36H2,1-3H3,(H,49,56)(H,50,52)(H,57,58)/t41-,42+,43+,44+,45+,48-/m0/s1.

What are the key properties of (2S,4S,5R,6R)-5-acetamido-2-[6-[(3,5-didodecoxybenzoyl)amino]hexoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

(2S,4S,5R,6R)-5-acetamido-2-[6-[(3,5-didodecoxybenzoyl)amino]hexoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 881.20 g/mol, XLogP of 7.74, 38 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S,5R,6R)-5-acetamido-2-[6-[(3,5-didodecoxybenzoyl)amino]hexoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 102333462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).