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

C58H109NO21 — CID 88883315

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

(2S,5R,6R)-2-[(2S,4S,5S)-2-[(2S,3S,6R)-6-[(2S,3S,4R)-3,4-dihydroxy-2-(octadecanoylamino)octadecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 88883315) has the molecular formula C58H109NO21 and a molecular weight of 1156.50 g/mol. Its IUPAC name is (2S,5R,6R)-2-[(2S,4S,5S)-2-[(2S,3S,6R)-6-[(2S,3S,4R)-3,4-dihydroxy-2-(octadecanoylamino)octadecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,5R,6R)-2-[(2S,4S,5S)-2-[(2S,3S,6R)-6-[(2S,3S,4R)-3,4-dihydroxy-2-(octadecanoylamino)octadecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• PubChem CID: 88883315
• Molecular Formula: C58H109NO21
• Molecular Weight: 1156.50 g/mol
• Exact Mass: 1155.75
• IUPAC Name: (2S,5R,6R)-2-[(2S,4S,5S)-2-[(2S,3S,6R)-6-[(2S,3S,4R)-3,4-dihydroxy-2-(octadecanoylamino)octadecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• SMILES: CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@@H](CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)C(O[C@]3(C(=O)O)CC(O)[C@@H](C)[C@H]([C@H](O)C(O)CO)O3)C2O)C(O)C1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
• InChI: InChI=1S/C58H109NO21/c1-4-6-8-10-12-14-16-18-19-20-22-24-26-28-30-32-45(66)59-39(46(67)40(63)31-29-27-25-23-21-17-15-13-11-9-7-5-2)37-75-55-50(71)49(70)53(44(36-62)77-55)78-56-51(72)54(48(69)43(35-61)76-56)80-58(57(73)74)33-41(64)38(3)52(79-58)47(68)42(65)34-60/h38-44,46-56,60-65,67-72H,4-37H2,1-3H3,(H,59,66)(H,73,74)/t38-,39+,40-,41?,42?,43?,44+,46+,47-,48+,49?,50?,51?,52-,53-,54?,55-,56+,58+/m1/s1
• InChIKey: DIUUMLQFXPJVEH-JHPYMXIHSA-N
• XLogP: 3.49
• TPSA: 364.54 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 20
• Rotatable Bonds: 45
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1156.50
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-2-[(2S,4S,5S)-2-[(2S,3S,6R)-6-[(2S,3S,4R)-3,4-dihydroxy-2-(octadecanoylamino)octadecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The IUPAC name of (2S,5R,6R)-2-[(2S,4S,5S)-2-[(2S,3S,6R)-6-[(2S,3S,4R)-3,4-dihydroxy-2-(octadecanoylamino)octadecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 88883315) is (2S,5R,6R)-2-[(2S,4S,5S)-2-[(2S,3S,6R)-6-[(2S,3S,4R)-3,4-dihydroxy-2-(octadecanoylamino)octadecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

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

The canonical SMILES for (2S,5R,6R)-2-[(2S,4S,5S)-2-[(2S,3S,6R)-6-[(2S,3S,4R)-3,4-dihydroxy-2-(octadecanoylamino)octadecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@@H](CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)C(O[C@]3(C(=O)O)CC(O)[C@@H](C)[C@H]([C@H](O)C(O)CO)O3)C2O)C(O)C1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC.

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

The InChIKey is DIUUMLQFXPJVEH-JHPYMXIHSA-N. The full InChI is InChI=1S/C58H109NO21/c1-4-6-8-10-12-14-16-18-19-20-22-24-26-28-30-32-45(66)59-39(46(67)40(63)31-29-27-25-23-21-17-15-13-11-9-7-5-2)37-75-55-50(71)49(70)53(44(36-62)77-55)78-56-51(72)54(48(69)43(35-61)76-56)80-58(57(73)74)33-41(64)38(3)52(79-58)47(68)42(65)34-60/h38-44,46-56,60-65,67-72H,4-37H2,1-3H3,(H,59,66)(H,73,74)/t38-,39+,40-,41?,42?,43?,44+,46+,47-,48+,49?,50?,51?,52-,53-,54?,55-,56+,58+/m1/s1.

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

(2S,5R,6R)-2-[(2S,4S,5S)-2-[(2S,3S,6R)-6-[(2S,3S,4R)-3,4-dihydroxy-2-(octadecanoylamino)octadecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 1156.50 g/mol, XLogP of 3.49, 45 rotatable bonds, 14 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R,6R)-2-[(2S,4S,5S)-2-[(2S,3S,6R)-6-[(2S,3S,4R)-3,4-dihydroxy-2-(octadecanoylamino)octadecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 88883315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).