[5-[3,4-dihydroxy-6-methyl-5-(2-methylbutanoyloxy)oxan-2-yl]oxy-6-methyl-2-[(7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl)oxy]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] dodecanoate

C63H110O25 — CID 85125602

About [5-[3,4-dihydroxy-6-methyl-5-(2-methylbutanoyloxy)oxan-2-yl]oxy-6-methyl-2-[(7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl)oxy]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] dodecanoate

[5-[3,4-dihydroxy-6-methyl-5-(2-methylbutanoyloxy)oxan-2-yl]oxy-6-methyl-2-[(7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl)oxy]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] dodecanoate (PubChem CID 85125602) has the molecular formula C63H110O25 and a molecular weight of 1267.55 g/mol. Its IUPAC name is [5-[3,4-dihydroxy-6-methyl-5-(2-methylbutanoyloxy)oxan-2-yl]oxy-6-methyl-2-[(7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl)oxy]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] dodecanoate.

Molecular Properties

• Compound Name: [5-[3,4-dihydroxy-6-methyl-5-(2-methylbutanoyloxy)oxan-2-yl]oxy-6-methyl-2-[(7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl)oxy]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] dodecanoate
• PubChem CID: 85125602
• Molecular Formula: C63H110O25
• Molecular Weight: 1267.55 g/mol
• Exact Mass: 1266.73
• IUPAC Name: [5-[3,4-dihydroxy-6-methyl-5-(2-methylbutanoyloxy)oxan-2-yl]oxy-6-methyl-2-[(7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl)oxy]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] dodecanoate
• SMILES: CCCCCCCCCCCC(=O)OC1C(OC2C(C)OC3OC4C(OC(CCCCC)CCCCCCCCCC(=O)OC3C2O)OC(C)C(O)C4O)OC(C)C(OC2OC(C)C(OC(=O)C(C)CC)C(O)C2O)C1OC1OC(CO)C(O)C(O)C1O
• InChI: InChI=1S/C63H110O25/c1-9-12-14-15-16-17-20-23-28-32-42(66)83-57-56(88-60-48(72)45(69)44(68)40(33-64)81-60)53(86-59-49(73)47(71)51(36(6)77-59)84-58(75)34(4)11-3)38(8)79-63(57)85-52-37(7)78-62-55(50(52)74)82-41(65)31-27-24-21-18-19-22-26-30-39(29-25-13-10-2)80-61-54(87-62)46(70)43(67)35(5)76-61/h34-40,43-57,59-64,67-74H,9-33H2,1-8H3
• InChIKey: CBUHKOQGPBOLBI-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 353.27 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 25
• Rotatable Bonds: 25
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1267.55
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[3,4-dihydroxy-6-methyl-5-(2-methylbutanoyloxy)oxan-2-yl]oxy-6-methyl-2-[(7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl)oxy]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] dodecanoate?

The IUPAC name of [5-[3,4-dihydroxy-6-methyl-5-(2-methylbutanoyloxy)oxan-2-yl]oxy-6-methyl-2-[(7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl)oxy]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] dodecanoate (CID 85125602) is [5-[3,4-dihydroxy-6-methyl-5-(2-methylbutanoyloxy)oxan-2-yl]oxy-6-methyl-2-[(7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl)oxy]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] dodecanoate.

What is the SMILES notation for [5-[3,4-dihydroxy-6-methyl-5-(2-methylbutanoyloxy)oxan-2-yl]oxy-6-methyl-2-[(7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl)oxy]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] dodecanoate?

The canonical SMILES for [5-[3,4-dihydroxy-6-methyl-5-(2-methylbutanoyloxy)oxan-2-yl]oxy-6-methyl-2-[(7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl)oxy]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] dodecanoate is CCCCCCCCCCCC(=O)OC1C(OC2C(C)OC3OC4C(OC(CCCCC)CCCCCCCCCC(=O)OC3C2O)OC(C)C(O)C4O)OC(C)C(OC2OC(C)C(OC(=O)C(C)CC)C(O)C2O)C1OC1OC(CO)C(O)C(O)C1O.

What is the InChIKey of [5-[3,4-dihydroxy-6-methyl-5-(2-methylbutanoyloxy)oxan-2-yl]oxy-6-methyl-2-[(7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl)oxy]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] dodecanoate?

The InChIKey is CBUHKOQGPBOLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H110O25/c1-9-12-14-15-16-17-20-23-28-32-42(66)83-57-56(88-60-48(72)45(69)44(68)40(33-64)81-60)53(86-59-49(73)47(71)51(36(6)77-59)84-58(75)34(4)11-3)38(8)79-63(57)85-52-37(7)78-62-55(50(52)74)82-41(65)31-27-24-21-18-19-22-26-30-39(29-25-13-10-2)80-61-54(87-62)46(70)43(67)35(5)76-61/h34-40,43-57,59-64,67-74H,9-33H2,1-8H3.

What are the key properties of [5-[3,4-dihydroxy-6-methyl-5-(2-methylbutanoyloxy)oxan-2-yl]oxy-6-methyl-2-[(7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl)oxy]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] dodecanoate?

[5-[3,4-dihydroxy-6-methyl-5-(2-methylbutanoyloxy)oxan-2-yl]oxy-6-methyl-2-[(7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl)oxy]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] dodecanoate has a molecular weight of 1267.55 g/mol, XLogP of 4.30, 25 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[3,4-dihydroxy-6-methyl-5-(2-methylbutanoyloxy)oxan-2-yl]oxy-6-methyl-2-[(7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl)oxy]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] dodecanoate is sourced from PubChem (CID 85125602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).