(2R,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[2-[2,3-dihexadecoxypropoxy(hydroxy)phosphoryl]oxyethoxy]-4-hydroxyoxane-2-carboxylic acid

C59H111N2O23P — CID 102251490

About (2R,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[2-[2,3-dihexadecoxypropoxy(hydroxy)phosphoryl]oxyethoxy]-4-hydroxyoxane-2-carboxylic acid

(2R,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[2-[2,3-dihexadecoxypropoxy(hydroxy)phosphoryl]oxyethoxy]-4-hydroxyoxane-2-carboxylic acid (PubChem CID 102251490) has the molecular formula C59H111N2O23P and a molecular weight of 1247.50 g/mol. Its IUPAC name is (2R,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[2-[2,3-dihexadecoxypropoxy(hydroxy)phosphoryl]oxyethoxy]-4-hydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[2-[2,3-dihexadecoxypropoxy(hydroxy)phosphoryl]oxyethoxy]-4-hydroxyoxane-2-carboxylic acid
• PubChem CID: 102251490
• Molecular Formula: C59H111N2O23P
• Molecular Weight: 1247.50 g/mol
• Exact Mass: 1246.73
• IUPAC Name: (2R,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[2-[2,3-dihexadecoxypropoxy(hydroxy)phosphoryl]oxyethoxy]-4-hydroxyoxane-2-carboxylic acid
• SMILES: CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCO[C@]1(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@@H](CO)O[C@]2(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O2)O1)OCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C59H111N2O23P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-77-41-45(78-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)42-81-85(75,76)80-36-35-79-58(56(71)72)37-46(66)51(61-44(4)65)55(83-58)53(70)49(40-63)82-59(57(73)74)38-47(67)50(60-43(3)64)54(84-59)52(69)48(68)39-62/h45-55,62-63,66-70H,5-42H2,1-4H3,(H,60,64)(H,61,65)(H,71,72)(H,73,74)(H,75,76)/t45?,46-,47-,48+,49+,50+,51+,52+,53+,54+,55+,58+,59+/m0/s1
• InChIKey: DVLTXOXNILAYGM-LAZALREISA-N
• XLogP: 5.82
• TPSA: 385.55 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 20
• Rotatable Bonds: 53
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1247.50
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[2-[2,3-dihexadecoxypropoxy(hydroxy)phosphoryl]oxyethoxy]-4-hydroxyoxane-2-carboxylic acid?

The IUPAC name of (2R,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[2-[2,3-dihexadecoxypropoxy(hydroxy)phosphoryl]oxyethoxy]-4-hydroxyoxane-2-carboxylic acid (CID 102251490) is (2R,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[2-[2,3-dihexadecoxypropoxy(hydroxy)phosphoryl]oxyethoxy]-4-hydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2R,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[2-[2,3-dihexadecoxypropoxy(hydroxy)phosphoryl]oxyethoxy]-4-hydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2R,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[2-[2,3-dihexadecoxypropoxy(hydroxy)phosphoryl]oxyethoxy]-4-hydroxyoxane-2-carboxylic acid is CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCO[C@]1(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@@H](CO)O[C@]2(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O2)O1)OCCCCCCCCCCCCCCCC.

What is the InChIKey of (2R,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[2-[2,3-dihexadecoxypropoxy(hydroxy)phosphoryl]oxyethoxy]-4-hydroxyoxane-2-carboxylic acid?

The InChIKey is DVLTXOXNILAYGM-LAZALREISA-N. The full InChI is InChI=1S/C59H111N2O23P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-77-41-45(78-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)42-81-85(75,76)80-36-35-79-58(56(71)72)37-46(66)51(61-44(4)65)55(83-58)53(70)49(40-63)82-59(57(73)74)38-47(67)50(60-43(3)64)54(84-59)52(69)48(68)39-62/h45-55,62-63,66-70H,5-42H2,1-4H3,(H,60,64)(H,61,65)(H,71,72)(H,73,74)(H,75,76)/t45?,46-,47-,48+,49+,50+,51+,52+,53+,54+,55+,58+,59+/m0/s1.

What are the key properties of (2R,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[2-[2,3-dihexadecoxypropoxy(hydroxy)phosphoryl]oxyethoxy]-4-hydroxyoxane-2-carboxylic acid?

(2R,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[2-[2,3-dihexadecoxypropoxy(hydroxy)phosphoryl]oxyethoxy]-4-hydroxyoxane-2-carboxylic acid has a molecular weight of 1247.50 g/mol, XLogP of 5.82, 53 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[2-[2,3-dihexadecoxypropoxy(hydroxy)phosphoryl]oxyethoxy]-4-hydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 102251490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).