(2S,4S,5R,6S)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(3-tridecylhexadecoxy)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

C52H97NO19 — CID 10653648

About (2S,4S,5R,6S)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(3-tridecylhexadecoxy)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

(2S,4S,5R,6S)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(3-tridecylhexadecoxy)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 10653648) has the molecular formula C52H97NO19 and a molecular weight of 1040.34 g/mol. Its IUPAC name is (2S,4S,5R,6S)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(3-tridecylhexadecoxy)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S,5R,6S)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(3-tridecylhexadecoxy)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• PubChem CID: 10653648
• Molecular Formula: C52H97NO19
• Molecular Weight: 1040.34 g/mol
• Exact Mass: 1039.67
• IUPAC Name: (2S,4S,5R,6S)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(3-tridecylhexadecoxy)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• SMILES: CCCCCCCCCCCCCC(CCCCCCCCCCCCC)CCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)C(O[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C52H97NO19/c1-4-6-8-10-12-14-16-18-20-22-24-26-35(27-25-23-21-19-17-15-13-11-9-7-5-2)28-29-67-49-44(63)43(62)46(39(33-56)69-49)70-50-45(64)48(42(61)38(32-55)68-50)72-52(51(65)66)30-36(58)40(53-34(3)57)47(71-52)41(60)37(59)31-54/h35-50,54-56,58-64H,4-33H2,1-3H3,(H,53,57)(H,65,66)/t36-,37+,38+,39+,40+,41+,42-,43+,44+,45+,46+,47-,48?,49+,50+,52-/m0/s1
• InChIKey: HUPYWMFLZOGQLS-WBINOSCZSA-N
• XLogP: 3.21
• TPSA: 324.08 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 39
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1040.34
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	18

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,6S)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(3-tridecylhexadecoxy)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The IUPAC name of (2S,4S,5R,6S)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(3-tridecylhexadecoxy)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 10653648) is (2S,4S,5R,6S)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(3-tridecylhexadecoxy)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

What is the SMILES notation for (2S,4S,5R,6S)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(3-tridecylhexadecoxy)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The canonical SMILES for (2S,4S,5R,6S)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(3-tridecylhexadecoxy)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is CCCCCCCCCCCCCC(CCCCCCCCCCCCC)CCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)C(O[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@H](O)[C@H]1O.

What is the InChIKey of (2S,4S,5R,6S)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(3-tridecylhexadecoxy)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The InChIKey is HUPYWMFLZOGQLS-WBINOSCZSA-N. The full InChI is InChI=1S/C52H97NO19/c1-4-6-8-10-12-14-16-18-20-22-24-26-35(27-25-23-21-19-17-15-13-11-9-7-5-2)28-29-67-49-44(63)43(62)46(39(33-56)69-49)70-50-45(64)48(42(61)38(32-55)68-50)72-52(51(65)66)30-36(58)40(53-34(3)57)47(71-52)41(60)37(59)31-54/h35-50,54-56,58-64H,4-33H2,1-3H3,(H,53,57)(H,65,66)/t36-,37+,38+,39+,40+,41+,42-,43+,44+,45+,46+,47-,48?,49+,50+,52-/m0/s1.

What are the key properties of (2S,4S,5R,6S)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(3-tridecylhexadecoxy)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

(2S,4S,5R,6S)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(3-tridecylhexadecoxy)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 1040.34 g/mol, XLogP of 3.21, 39 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S,5R,6S)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(3-tridecylhexadecoxy)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 10653648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).