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

C23H42O11S — CID 59934643

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

methyl 9-[(2R,5R)-6-ethyl-3,4-dihydroxy-5-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyloxan-2-yl]oxynonanoate (PubChem CID 59934643) has the molecular formula C23H42O11S and a molecular weight of 526.65 g/mol. Its IUPAC name is methyl 9-[(2R,5R)-6-ethyl-3,4-dihydroxy-5-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyloxan-2-yl]oxynonanoate.

Molecular Properties

• Compound Name: methyl 9-[(2R,5R)-6-ethyl-3,4-dihydroxy-5-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyloxan-2-yl]oxynonanoate
• PubChem CID: 59934643
• Molecular Formula: C23H42O11S
• Molecular Weight: 526.65 g/mol
• Exact Mass: 526.24
• IUPAC Name: methyl 9-[(2R,5R)-6-ethyl-3,4-dihydroxy-5-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyloxan-2-yl]oxynonanoate
• SMILES: CCC1O[C@@H](OCCCCCCCCC(=O)OC)C(O)C(O)[C@H]1SC1OC(CO)[C@@H](O)C(O)C1O
• InChI: InChI=1S/C23H42O11S/c1-3-13-21(35-23-20(30)17(27)16(26)14(12-24)34-23)18(28)19(29)22(33-13)32-11-9-7-5-4-6-8-10-15(25)31-2/h13-14,16-24,26-30H,3-12H2,1-2H3/t13?,14?,16-,17?,18?,19?,20?,21+,22-,23?/m1/s1
• InChIKey: GCHUQOGKQHGAEV-DVELQLEHSA-N
• XLogP: -0.33
• TPSA: 175.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	526.65
LogP ≤ 5	-0.33
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 9-[(2R,5R)-6-ethyl-3,4-dihydroxy-5-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyloxan-2-yl]oxynonanoate?

The IUPAC name of methyl 9-[(2R,5R)-6-ethyl-3,4-dihydroxy-5-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyloxan-2-yl]oxynonanoate (CID 59934643) is methyl 9-[(2R,5R)-6-ethyl-3,4-dihydroxy-5-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyloxan-2-yl]oxynonanoate.

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

The canonical SMILES for methyl 9-[(2R,5R)-6-ethyl-3,4-dihydroxy-5-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyloxan-2-yl]oxynonanoate is CCC1O[C@@H](OCCCCCCCCC(=O)OC)C(O)C(O)[C@H]1SC1OC(CO)[C@@H](O)C(O)C1O.

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

The InChIKey is GCHUQOGKQHGAEV-DVELQLEHSA-N. The full InChI is InChI=1S/C23H42O11S/c1-3-13-21(35-23-20(30)17(27)16(26)14(12-24)34-23)18(28)19(29)22(33-13)32-11-9-7-5-4-6-8-10-15(25)31-2/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-[(2R,5R)-6-ethyl-3,4-dihydroxy-5-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyloxan-2-yl]oxynonanoate?

methyl 9-[(2R,5R)-6-ethyl-3,4-dihydroxy-5-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyloxan-2-yl]oxynonanoate has a molecular weight of 526.65 g/mol, XLogP of -0.33, 14 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 9-[(2R,5R)-6-ethyl-3,4-dihydroxy-5-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyloxan-2-yl]oxynonanoate is sourced from PubChem (CID 59934643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).