(11S)-11-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradecanoic acid

C32H58O17 — CID 163026718

About (11S)-11-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradecanoic acid

(11S)-11-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradecanoic acid (PubChem CID 163026718) has the molecular formula C32H58O17 and a molecular weight of 714.80 g/mol. Its IUPAC name is (11S)-11-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradecanoic acid.

Molecular Properties

• Compound Name: (11S)-11-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradecanoic acid
• PubChem CID: 163026718
• Molecular Formula: C32H58O17
• Molecular Weight: 714.80 g/mol
• Exact Mass: 714.37
• IUPAC Name: (11S)-11-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradecanoic acid
• SMILES: CCC[C@@H](CCCCCCCCCC(=O)O)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C32H58O17/c1-3-11-17(12-9-7-5-4-6-8-10-13-20(35)36)45-31-28(25(41)22(38)18(14-33)46-31)49-32-29(26(42)23(39)19(15-34)47-32)48-30-27(43)24(40)21(37)16(2)44-30/h16-19,21-34,37-43H,3-15H2,1-2H3,(H,35,36)/t16-,17-,18+,19+,21-,22-,23-,24+,25-,26-,27+,28+,29+,30-,31+,32-/m0/s1
• InChIKey: RWVPJPVFCOXOKZ-RRORZEAMSA-N
• XLogP: -1.76
• TPSA: 274.75 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	714.80
LogP ≤ 5	-1.76
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (11S)-11-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradecanoic acid?

The IUPAC name of (11S)-11-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradecanoic acid (CID 163026718) is (11S)-11-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradecanoic acid.

What is the SMILES notation for (11S)-11-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradecanoic acid?

The canonical SMILES for (11S)-11-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradecanoic acid is CCC[C@@H](CCCCCCCCCC(=O)O)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O.

What is the InChIKey of (11S)-11-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradecanoic acid?

The InChIKey is RWVPJPVFCOXOKZ-RRORZEAMSA-N. The full InChI is InChI=1S/C32H58O17/c1-3-11-17(12-9-7-5-4-6-8-10-13-20(35)36)45-31-28(25(41)22(38)18(14-33)46-31)49-32-29(26(42)23(39)19(15-34)47-32)48-30-27(43)24(40)21(37)16(2)44-30/h16-19,21-34,37-43H,3-15H2,1-2H3,(H,35,36)/t16-,17-,18+,19+,21-,22-,23-,24+,25-,26-,27+,28+,29+,30-,31+,32-/m0/s1.

What are the key properties of (11S)-11-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradecanoic acid?

(11S)-11-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradecanoic acid has a molecular weight of 714.80 g/mol, XLogP of -1.76, 20 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (11S)-11-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradecanoic acid is sourced from PubChem (CID 163026718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).