methyl 6-[(2S,3R,4S,5R,6R)-3-[(2R,3R,4S,5S,6R)-3-[(2R,3R,4S,5S,6R)-3-[(2R,3R,4S,5R,6R)-4,5-dimethoxy-6-(methoxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(methoxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxyhexanoate

C43H76O28 — CID 10819890

About methyl 6-[(2S,3R,4S,5R,6R)-3-[(2R,3R,4S,5S,6R)-3-[(2R,3R,4S,5S,6R)-3-[(2R,3R,4S,5R,6R)-4,5-dimethoxy-6-(methoxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(methoxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxyhexanoate

methyl 6-[(2S,3R,4S,5R,6R)-3-[(2R,3R,4S,5S,6R)-3-[(2R,3R,4S,5S,6R)-3-[(2R,3R,4S,5R,6R)-4,5-dimethoxy-6-(methoxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(methoxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxyhexanoate (PubChem CID 10819890) has the molecular formula C43H76O28 and a molecular weight of 1041.05 g/mol. Its IUPAC name is methyl 6-[(2S,3R,4S,5R,6R)-3-[(2R,3R,4S,5S,6R)-3-[(2R,3R,4S,5S,6R)-3-[(2R,3R,4S,5R,6R)-4,5-dimethoxy-6-(methoxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(methoxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxyhexanoate.

Molecular Properties

• Compound Name: methyl 6-[(2S,3R,4S,5R,6R)-3-[(2R,3R,4S,5S,6R)-3-[(2R,3R,4S,5S,6R)-3-[(2R,3R,4S,5R,6R)-4,5-dimethoxy-6-(methoxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(methoxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxyhexanoate
• PubChem CID: 10819890
• Molecular Formula: C43H76O28
• Molecular Weight: 1041.05 g/mol
• Exact Mass: 1040.45
• IUPAC Name: methyl 6-[(2S,3R,4S,5R,6R)-3-[(2R,3R,4S,5S,6R)-3-[(2R,3R,4S,5S,6R)-3-[(2R,3R,4S,5R,6R)-4,5-dimethoxy-6-(methoxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(methoxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxyhexanoate
• SMILES: COC[C@H]1O[C@H](O[C@H]2[C@@H](O[C@H]3[C@@H](O[C@H]4[C@@H](O[C@H]5[C@@H](OCCCCCC(=O)OC)O[C@H](CO)[C@@H](O)[C@@H]5OC)O[C@H](COC)[C@@H](O)[C@@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](COC)[C@@H](OC)[C@@H]2OC)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C43H76O28/c1-55-15-20-25(48)28(51)31(54)39(65-20)70-38-36(61-7)32(59-5)22(17-57-3)67-43(38)69-34-29(52)24(47)18(13-44)64-41(34)68-35-30(53)26(49)21(16-56-2)66-42(35)71-37-33(60-6)27(50)19(14-45)63-40(37)62-12-10-8-9-11-23(46)58-4/h18-22,24-45,47-54H,8-17H2,1-7H3/t18-,19-,20-,21-,22-,24-,25-,26-,27-,28+,29+,30+,31-,32-,33+,34-,35-,36+,37-,38-,39-,40+,41-,42-,43-/m1/s1
• InChIKey: POPIUAXEBVCTLC-YQKLMBLRSA-N
• XLogP: -6.24
• TPSA: 376.28 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 28
• Rotatable Bonds: 26
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1041.05
LogP ≤ 5	-6.24
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(2S,3R,4S,5R,6R)-3-[(2R,3R,4S,5S,6R)-3-[(2R,3R,4S,5S,6R)-3-[(2R,3R,4S,5R,6R)-4,5-dimethoxy-6-(methoxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(methoxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxyhexanoate?

The IUPAC name of methyl 6-[(2S,3R,4S,5R,6R)-3-[(2R,3R,4S,5S,6R)-3-[(2R,3R,4S,5S,6R)-3-[(2R,3R,4S,5R,6R)-4,5-dimethoxy-6-(methoxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(methoxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxyhexanoate (CID 10819890) is methyl 6-[(2S,3R,4S,5R,6R)-3-[(2R,3R,4S,5S,6R)-3-[(2R,3R,4S,5S,6R)-3-[(2R,3R,4S,5R,6R)-4,5-dimethoxy-6-(methoxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(methoxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxyhexanoate.

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

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

What is the InChIKey of methyl 6-[(2S,3R,4S,5R,6R)-3-[(2R,3R,4S,5S,6R)-3-[(2R,3R,4S,5S,6R)-3-[(2R,3R,4S,5R,6R)-4,5-dimethoxy-6-(methoxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(methoxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxyhexanoate?

The InChIKey is POPIUAXEBVCTLC-YQKLMBLRSA-N. The full InChI is InChI=1S/C43H76O28/c1-55-15-20-25(48)28(51)31(54)39(65-20)70-38-36(61-7)32(59-5)22(17-57-3)67-43(38)69-34-29(52)24(47)18(13-44)64-41(34)68-35-30(53)26(49)21(16-56-2)66-42(35)71-37-33(60-6)27(50)19(14-45)63-40(37)62-12-10-8-9-11-23(46)58-4/h18-22,24-45,47-54H,8-17H2,1-7H3/t18-,19-,20-,21-,22-,24-,25-,26-,27-,28+,29+,30+,31-,32-,33+,34-,35-,36+,37-,38-,39-,40+,41-,42-,43-/m1/s1.

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

methyl 6-[(2S,3R,4S,5R,6R)-3-[(2R,3R,4S,5S,6R)-3-[(2R,3R,4S,5S,6R)-3-[(2R,3R,4S,5R,6R)-4,5-dimethoxy-6-(methoxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(methoxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxyhexanoate has a molecular weight of 1041.05 g/mol, XLogP of -6.24, 26 rotatable bonds, 10 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[(2S,3R,4S,5R,6R)-3-[(2R,3R,4S,5S,6R)-3-[(2R,3R,4S,5S,6R)-3-[(2R,3R,4S,5R,6R)-4,5-dimethoxy-6-(methoxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(methoxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxyhexanoate is sourced from PubChem (CID 10819890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).