methyl 9-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate

C28H50O17 — CID 70186866

About methyl 9-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate

methyl 9-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate (PubChem CID 70186866) has the molecular formula C28H50O17 and a molecular weight of 658.69 g/mol. Its IUPAC name is methyl 9-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate.

Molecular Properties

• Compound Name: methyl 9-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate
• PubChem CID: 70186866
• Molecular Formula: C28H50O17
• Molecular Weight: 658.69 g/mol
• Exact Mass: 658.30
• IUPAC Name: methyl 9-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate
• SMILES: COC(=O)CCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)C[C@H](O)[C@H]2O)[C@H]1O
• InChI: InChI=1S/C28H50O17/c1-39-18(33)8-6-4-2-3-5-7-9-40-26-23(38)24(21(36)17(13-31)42-26)44-28-25(22(37)20(35)16(12-30)43-28)45-27-19(34)15(32)10-14(11-29)41-27/h14-17,19-32,34-38H,2-13H2,1H3/t14-,15-,16+,17+,19+,20+,21+,22-,23+,24-,25+,26-,27-,28-/m0/s1
• InChIKey: VJBLGKCRJZGCJK-PWKPLTJISA-N
• XLogP: -3.62
• TPSA: 263.75 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	658.69
LogP ≤ 5	-3.62
H-Bond Donors ≤ 5	9
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 methyl 9-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate?

The IUPAC name of methyl 9-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate (CID 70186866) is methyl 9-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate.

What is the SMILES notation for methyl 9-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate?

The canonical SMILES for methyl 9-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate is COC(=O)CCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)C[C@H](O)[C@H]2O)[C@H]1O.

What is the InChIKey of methyl 9-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate?

The InChIKey is VJBLGKCRJZGCJK-PWKPLTJISA-N. The full InChI is InChI=1S/C28H50O17/c1-39-18(33)8-6-4-2-3-5-7-9-40-26-23(38)24(21(36)17(13-31)42-26)44-28-25(22(37)20(35)16(12-30)43-28)45-27-19(34)15(32)10-14(11-29)41-27/h14-17,19-32,34-38H,2-13H2,1H3/t14-,15-,16+,17+,19+,20+,21+,22-,23+,24-,25+,26-,27-,28-/m0/s1.

What are the key properties of methyl 9-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate?

methyl 9-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate has a molecular weight of 658.69 g/mol, XLogP of -3.62, 17 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 9-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate is sourced from PubChem (CID 70186866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).