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

C23H42O13 — CID 70132238

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

methyl 9-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxynonanoate (PubChem CID 70132238) has the molecular formula C23H42O13 and a molecular weight of 526.58 g/mol. Its IUPAC name is methyl 9-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxynonanoate.

Molecular Properties

• Compound Name: methyl 9-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxynonanoate
• PubChem CID: 70132238
• Molecular Formula: C23H42O13
• Molecular Weight: 526.58 g/mol
• Exact Mass: 526.26
• IUPAC Name: methyl 9-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxynonanoate
• SMILES: COC[C@H]1O[C@@H](O[C@H]2[C@@H](OCCCCCCCCC(=O)OC)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C23H42O13/c1-31-12-14-17(27)18(28)20(30)22(35-14)36-21-19(29)16(26)13(11-24)34-23(21)33-10-8-6-4-3-5-7-9-15(25)32-2/h13-14,16-24,26-30H,3-12H2,1-2H3/t13-,14-,16-,17-,18+,19+,20-,21-,22+,23+/m1/s1
• InChIKey: UABJZYDXOCLABA-HIUXYCDVSA-N
• XLogP: -1.82
• TPSA: 193.83 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	526.58
LogP ≤ 5	-1.82
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

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,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxynonanoate?

The IUPAC name of methyl 9-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxynonanoate (CID 70132238) is methyl 9-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxynonanoate.

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

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

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

The InChIKey is UABJZYDXOCLABA-HIUXYCDVSA-N. The full InChI is InChI=1S/C23H42O13/c1-31-12-14-17(27)18(28)20(30)22(35-14)36-21-19(29)16(26)13(11-24)34-23(21)33-10-8-6-4-3-5-7-9-15(25)32-2/h13-14,16-24,26-30H,3-12H2,1-2H3/t13-,14-,16-,17-,18+,19+,20-,21-,22+,23+/m1/s1.

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

methyl 9-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxynonanoate has a molecular weight of 526.58 g/mol, XLogP of -1.82, 15 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 9-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxynonanoate is sourced from PubChem (CID 70132238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).