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

C52H98O18 — CID 58519117

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

(2S,5S,6R)-2-[(2S,4S,5S)-2-[(3S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-tetradecylhexadecoxy)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 58519117) has the molecular formula C52H98O18 and a molecular weight of 1011.34 g/mol. Its IUPAC name is (2S,5S,6R)-2-[(2S,4S,5S)-2-[(3S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-tetradecylhexadecoxy)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,5S,6R)-2-[(2S,4S,5S)-2-[(3S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-tetradecylhexadecoxy)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• PubChem CID: 58519117
• Molecular Formula: C52H98O18
• Molecular Weight: 1011.34 g/mol
• Exact Mass: 1010.68
• IUPAC Name: (2S,5S,6R)-2-[(2S,4S,5S)-2-[(3S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-tetradecylhexadecoxy)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• SMILES: CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)CO[C@H]1OC(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@H](O)CO)O3)C2O)C(O)C1O
• InChI: InChI=1S/C52H98O18/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-36(29-27-25-23-21-19-17-15-13-11-9-7-5-2)34-65-49-44(61)43(60)47(40(33-55)67-49)68-50-45(62)48(42(59)39(32-54)66-50)70-52(51(63)64)30-37(56)35(3)46(69-52)41(58)38(57)31-53/h35-50,53-62H,4-34H2,1-3H3,(H,63,64)/t35-,37?,38+,39?,40?,41+,42-,43?,44?,45?,46+,47+,48?,49-,50-,52-/m0/s1
• InChIKey: NADRUFRQOHJLFY-IPDYZWMRSA-N
• XLogP: 4.73
• TPSA: 294.98 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 17
• Rotatable Bonds: 39
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1011.34
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S,5S,6R)-2-[(2S,4S,5S)-2-[(3S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-tetradecylhexadecoxy)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 58519117) is (2S,5S,6R)-2-[(2S,4S,5S)-2-[(3S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-tetradecylhexadecoxy)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

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

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

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

The InChIKey is NADRUFRQOHJLFY-IPDYZWMRSA-N. The full InChI is InChI=1S/C52H98O18/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-36(29-27-25-23-21-19-17-15-13-11-9-7-5-2)34-65-49-44(61)43(60)47(40(33-55)67-49)68-50-45(62)48(42(59)39(32-54)66-50)70-52(51(63)64)30-37(56)35(3)46(69-52)41(58)38(57)31-53/h35-50,53-62H,4-34H2,1-3H3,(H,63,64)/t35-,37?,38+,39?,40?,41+,42-,43?,44?,45?,46+,47+,48?,49-,50-,52-/m0/s1.

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

(2S,5S,6R)-2-[(2S,4S,5S)-2-[(3S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-tetradecylhexadecoxy)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 1011.34 g/mol, XLogP of 4.73, 39 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S,6R)-2-[(2S,4S,5S)-2-[(3S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-tetradecylhexadecoxy)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 58519117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).