[6-[5-decanoyloxy-2-methyl-6-[[7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-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]oxy-4,5-dihydroxy-2-methyloxan-3-yl] dodecanoate

C68H120O26 — CID 162813916

About [6-[5-decanoyloxy-2-methyl-6-[[7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-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]oxy-4,5-dihydroxy-2-methyloxan-3-yl] dodecanoate

[6-[5-decanoyloxy-2-methyl-6-[[7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-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]oxy-4,5-dihydroxy-2-methyloxan-3-yl] dodecanoate (PubChem CID 162813916) has the molecular formula C68H120O26 and a molecular weight of 1353.68 g/mol. Its IUPAC name is [6-[5-decanoyloxy-2-methyl-6-[[7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-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]oxy-4,5-dihydroxy-2-methyloxan-3-yl] dodecanoate.

Molecular Properties

• Compound Name: [6-[5-decanoyloxy-2-methyl-6-[[7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-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]oxy-4,5-dihydroxy-2-methyloxan-3-yl] dodecanoate
• PubChem CID: 162813916
• Molecular Formula: C68H120O26
• Molecular Weight: 1353.68 g/mol
• Exact Mass: 1352.81
• IUPAC Name: [6-[5-decanoyloxy-2-methyl-6-[[7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-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]oxy-4,5-dihydroxy-2-methyloxan-3-yl] dodecanoate
• SMILES: CCCCCCCCCCCC(=O)OC1C(C)OC(OC2C(C)OC(OC3C(C)OC4OC5C(OC(CCCCC)CCCCCCCCCC(=O)OC4C3O)OC(CO)C(O)C5O)C(OC(=O)CCCCCCCCC)C2OC2OC(CO)C(O)C(O)C2O)C(O)C1O
• InChI: InChI=1S/C68H120O26/c1-7-10-13-15-17-18-22-26-30-35-46(71)88-57-40(4)82-64(55(80)53(57)78)92-59-42(6)84-68(63(90-48(73)37-32-25-20-16-14-11-8-2)62(59)94-65-54(79)51(76)49(74)44(38-69)86-65)91-58-41(5)83-66-61(56(58)81)89-47(72)36-31-27-23-19-21-24-29-34-43(33-28-12-9-3)85-67-60(93-66)52(77)50(75)45(39-70)87-67/h40-45,49-70,74-81H,7-39H2,1-6H3
• InChIKey: RGPJLDJNHPZITD-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 373.50 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 26
• Rotatable Bonds: 32
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1353.68
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	26

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 [6-[5-decanoyloxy-2-methyl-6-[[7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-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]oxy-4,5-dihydroxy-2-methyloxan-3-yl] dodecanoate?

The IUPAC name of [6-[5-decanoyloxy-2-methyl-6-[[7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-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]oxy-4,5-dihydroxy-2-methyloxan-3-yl] dodecanoate (CID 162813916) is [6-[5-decanoyloxy-2-methyl-6-[[7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-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]oxy-4,5-dihydroxy-2-methyloxan-3-yl] dodecanoate.

What is the SMILES notation for [6-[5-decanoyloxy-2-methyl-6-[[7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-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]oxy-4,5-dihydroxy-2-methyloxan-3-yl] dodecanoate?

The canonical SMILES for [6-[5-decanoyloxy-2-methyl-6-[[7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-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]oxy-4,5-dihydroxy-2-methyloxan-3-yl] dodecanoate is CCCCCCCCCCCC(=O)OC1C(C)OC(OC2C(C)OC(OC3C(C)OC4OC5C(OC(CCCCC)CCCCCCCCCC(=O)OC4C3O)OC(CO)C(O)C5O)C(OC(=O)CCCCCCCCC)C2OC2OC(CO)C(O)C(O)C2O)C(O)C1O.

What is the InChIKey of [6-[5-decanoyloxy-2-methyl-6-[[7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-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]oxy-4,5-dihydroxy-2-methyloxan-3-yl] dodecanoate?

The InChIKey is RGPJLDJNHPZITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H120O26/c1-7-10-13-15-17-18-22-26-30-35-46(71)88-57-40(4)82-64(55(80)53(57)78)92-59-42(6)84-68(63(90-48(73)37-32-25-20-16-14-11-8-2)62(59)94-65-54(79)51(76)49(74)44(38-69)86-65)91-58-41(5)83-66-61(56(58)81)89-47(72)36-31-27-23-19-21-24-29-34-43(33-28-12-9-3)85-67-60(93-66)52(77)50(75)45(39-70)87-67/h40-45,49-70,74-81H,7-39H2,1-6H3.

What are the key properties of [6-[5-decanoyloxy-2-methyl-6-[[7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-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]oxy-4,5-dihydroxy-2-methyloxan-3-yl] dodecanoate?

[6-[5-decanoyloxy-2-methyl-6-[[7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-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]oxy-4,5-dihydroxy-2-methyloxan-3-yl] dodecanoate has a molecular weight of 1353.68 g/mol, XLogP of 5.37, 32 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[5-decanoyloxy-2-methyl-6-[[7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-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]oxy-4,5-dihydroxy-2-methyloxan-3-yl] dodecanoate is sourced from PubChem (CID 162813916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).