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

C50H88O25 — CID 77139814

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

methyl 11-[3-[5-[5-[3,4-dihydroxy-6-methyl-5-(2-methylbutanoyloxy)oxan-2-yl]oxy-3-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxytetradecanoate (PubChem CID 77139814) has the molecular formula C50H88O25 and a molecular weight of 1089.23 g/mol. Its IUPAC name is methyl 11-[3-[5-[5-[3,4-dihydroxy-6-methyl-5-(2-methylbutanoyloxy)oxan-2-yl]oxy-3-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxytetradecanoate.

Molecular Properties

• Compound Name: methyl 11-[3-[5-[5-[3,4-dihydroxy-6-methyl-5-(2-methylbutanoyloxy)oxan-2-yl]oxy-3-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxytetradecanoate
• PubChem CID: 77139814
• Molecular Formula: C50H88O25
• Molecular Weight: 1089.23 g/mol
• Exact Mass: 1088.56
• IUPAC Name: methyl 11-[3-[5-[5-[3,4-dihydroxy-6-methyl-5-(2-methylbutanoyloxy)oxan-2-yl]oxy-3-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-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(OC(=O)C(C)CC)C(O)C3O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C(O)C1O
• InChI: InChI=1S/C50H88O25/c1-9-18-27(19-16-14-12-11-13-15-17-20-29(52)64-8)69-50-44(33(56)30(53)23(4)65-50)75-47-38(61)35(58)41(25(6)67-47)72-49-39(62)43(74-48-36(59)32(55)31(54)28(21-51)70-48)42(26(7)68-49)73-46-37(60)34(57)40(24(5)66-46)71-45(63)22(3)10-2/h22-28,30-44,46-51,53-62H,9-21H2,1-8H3
• InChIKey: JFCYOWZTQXDKAJ-UHFFFAOYSA-N
• XLogP: -1.34
• TPSA: 367.43 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 25
• Rotatable Bonds: 26
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1089.23
LogP ≤ 5	-1.34
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	25

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

The IUPAC name of methyl 11-[3-[5-[5-[3,4-dihydroxy-6-methyl-5-(2-methylbutanoyloxy)oxan-2-yl]oxy-3-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxytetradecanoate (CID 77139814) is methyl 11-[3-[5-[5-[3,4-dihydroxy-6-methyl-5-(2-methylbutanoyloxy)oxan-2-yl]oxy-3-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxytetradecanoate.

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

The canonical SMILES for methyl 11-[3-[5-[5-[3,4-dihydroxy-6-methyl-5-(2-methylbutanoyloxy)oxan-2-yl]oxy-3-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-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(OC(=O)C(C)CC)C(O)C3O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C(O)C1O.

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

The InChIKey is JFCYOWZTQXDKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H88O25/c1-9-18-27(19-16-14-12-11-13-15-17-20-29(52)64-8)69-50-44(33(56)30(53)23(4)65-50)75-47-38(61)35(58)41(25(6)67-47)72-49-39(62)43(74-48-36(59)32(55)31(54)28(21-51)70-48)42(26(7)68-49)73-46-37(60)34(57)40(24(5)66-46)71-45(63)22(3)10-2/h22-28,30-44,46-51,53-62H,9-21H2,1-8H3.

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

methyl 11-[3-[5-[5-[3,4-dihydroxy-6-methyl-5-(2-methylbutanoyloxy)oxan-2-yl]oxy-3-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxytetradecanoate has a molecular weight of 1089.23 g/mol, XLogP of -1.34, 26 rotatable bonds, 11 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 11-[3-[5-[5-[3,4-dihydroxy-6-methyl-5-(2-methylbutanoyloxy)oxan-2-yl]oxy-3-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxytetradecanoate is sourced from PubChem (CID 77139814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).