methyl 11-[3-[3,4-dihydroxy-5-[3-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxytetradecanoate

C45H80O24 — CID 85238340

About methyl 11-[3-[3,4-dihydroxy-5-[3-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxytetradecanoate

methyl 11-[3-[3,4-dihydroxy-5-[3-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxytetradecanoate (PubChem CID 85238340) has the molecular formula C45H80O24 and a molecular weight of 1005.11 g/mol. Its IUPAC name is methyl 11-[3-[3,4-dihydroxy-5-[3-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxytetradecanoate.

Molecular Properties

• Compound Name: methyl 11-[3-[3,4-dihydroxy-5-[3-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxytetradecanoate
• PubChem CID: 85238340
• Molecular Formula: C45H80O24
• Molecular Weight: 1005.11 g/mol
• Exact Mass: 1004.50
• IUPAC Name: methyl 11-[3-[3,4-dihydroxy-5-[3-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxytetradecanoate
• SMILES: CCCC(CCCCCCCCCC(=O)OC)OC1OC(C)C(O)C(O)C1OC1OC(C)C(OC2OC(C)C(OC3OC(C)C(O)C(O)C3O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C(O)C1O
• InChI: InChI=1S/C45H80O24/c1-7-15-23(16-13-11-9-8-10-12-14-17-25(47)59-6)64-45-40(31(53)27(49)20(3)61-45)69-42-35(57)32(54)37(21(4)62-42)66-44-36(58)39(68-43-34(56)30(52)28(50)24(18-46)65-43)38(22(5)63-44)67-41-33(55)29(51)26(48)19(2)60-41/h19-24,26-46,48-58H,7-18H2,1-6H3
• InChIKey: OXRCMYDROBPQGP-UHFFFAOYSA-N
• XLogP: -2.94
• TPSA: 361.36 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 24
• Rotatable Bonds: 23
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1005.11
LogP ≤ 5	-2.94
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 11-[3-[3,4-dihydroxy-5-[3-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxytetradecanoate?

The IUPAC name of methyl 11-[3-[3,4-dihydroxy-5-[3-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxytetradecanoate (CID 85238340) is methyl 11-[3-[3,4-dihydroxy-5-[3-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxytetradecanoate.

What is the SMILES notation for methyl 11-[3-[3,4-dihydroxy-5-[3-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxytetradecanoate?

The canonical SMILES for methyl 11-[3-[3,4-dihydroxy-5-[3-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxytetradecanoate is CCCC(CCCCCCCCCC(=O)OC)OC1OC(C)C(O)C(O)C1OC1OC(C)C(OC2OC(C)C(OC3OC(C)C(O)C(O)C3O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C(O)C1O.

What is the InChIKey of methyl 11-[3-[3,4-dihydroxy-5-[3-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxytetradecanoate?

The InChIKey is OXRCMYDROBPQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H80O24/c1-7-15-23(16-13-11-9-8-10-12-14-17-25(47)59-6)64-45-40(31(53)27(49)20(3)61-45)69-42-35(57)32(54)37(21(4)62-42)66-44-36(58)39(68-43-34(56)30(52)28(50)24(18-46)65-43)38(22(5)63-44)67-41-33(55)29(51)26(48)19(2)60-41/h19-24,26-46,48-58H,7-18H2,1-6H3.

What are the key properties of methyl 11-[3-[3,4-dihydroxy-5-[3-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxytetradecanoate?

methyl 11-[3-[3,4-dihydroxy-5-[3-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxytetradecanoate has a molecular weight of 1005.11 g/mol, XLogP of -2.94, 23 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 11-[3-[3,4-dihydroxy-5-[3-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxytetradecanoate is sourced from PubChem (CID 85238340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).