12-[3-[19-[3,4-dihydroxy-6-(hydroxymethyl)-5-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxan-2-yl]oxy-3,12-dioxononadecoxy]-2,2-dimethylpropoxy]-N-[6-[3,4-dihydroxy-6-(hydroxymethyl)-5-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxan-2-yl]oxyhexyl]-10-oxododecanamide

C68H123NO26 — CID 162264334

About 12-[3-[19-[3,4-dihydroxy-6-(hydroxymethyl)-5-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxan-2-yl]oxy-3,12-dioxononadecoxy]-2,2-dimethylpropoxy]-N-[6-[3,4-dihydroxy-6-(hydroxymethyl)-5-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxan-2-yl]oxyhexyl]-10-oxododecanamide

12-[3-[19-[3,4-dihydroxy-6-(hydroxymethyl)-5-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxan-2-yl]oxy-3,12-dioxononadecoxy]-2,2-dimethylpropoxy]-N-[6-[3,4-dihydroxy-6-(hydroxymethyl)-5-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxan-2-yl]oxyhexyl]-10-oxododecanamide (PubChem CID 162264334) has the molecular formula C68H123NO26 and a molecular weight of 1370.71 g/mol. Its IUPAC name is 12-[3-[19-[3,4-dihydroxy-6-(hydroxymethyl)-5-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxan-2-yl]oxy-3,12-dioxononadecoxy]-2,2-dimethylpropoxy]-N-[6-[3,4-dihydroxy-6-(hydroxymethyl)-5-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxan-2-yl]oxyhexyl]-10-oxododecanamide.

Molecular Properties

• Compound Name: 12-[3-[19-[3,4-dihydroxy-6-(hydroxymethyl)-5-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxan-2-yl]oxy-3,12-dioxononadecoxy]-2,2-dimethylpropoxy]-N-[6-[3,4-dihydroxy-6-(hydroxymethyl)-5-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxan-2-yl]oxyhexyl]-10-oxododecanamide
• PubChem CID: 162264334
• Molecular Formula: C68H123NO26
• Molecular Weight: 1370.71 g/mol
• Exact Mass: 1369.83
• IUPAC Name: 12-[3-[19-[3,4-dihydroxy-6-(hydroxymethyl)-5-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxan-2-yl]oxy-3,12-dioxononadecoxy]-2,2-dimethylpropoxy]-N-[6-[3,4-dihydroxy-6-(hydroxymethyl)-5-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxan-2-yl]oxyhexyl]-10-oxododecanamide
• SMILES: CC(C)(COCCC(=O)CCCCCCCCC(=O)CCCCCCCOC1OC(CO)C(OC2CC(CO)C(O)C(O)C2O)C(O)C1O)COCCC(=O)CCCCCCCCC(=O)NCCCCCCOC1OC(CO)C(OC2CC(CO)C(O)C(O)C2O)C(O)C1O
• InChI: InChI=1S/C68H123NO26/c1-68(2,42-88-34-29-47(75)26-18-9-4-3-8-16-24-46(74)25-17-11-7-14-22-32-90-66-62(86)60(84)64(51(40-72)94-66)92-49-36-44(38-70)54(78)58(82)56(49)80)43-89-35-30-48(76)27-19-10-5-6-12-20-28-53(77)69-31-21-13-15-23-33-91-67-63(87)61(85)65(52(41-73)95-67)93-50-37-45(39-71)55(79)59(83)57(50)81/h44-45,49-52,54-67,70-73,78-87H,3-43H2,1-2H3,(H,69,77)
• InChIKey: BKTOTHCMUQLBQC-UHFFFAOYSA-N
• XLogP: 1.40
• TPSA: 437.37 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 26
• Rotatable Bonds: 53
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1370.71
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-[3-[19-[3,4-dihydroxy-6-(hydroxymethyl)-5-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxan-2-yl]oxy-3,12-dioxononadecoxy]-2,2-dimethylpropoxy]-N-[6-[3,4-dihydroxy-6-(hydroxymethyl)-5-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxan-2-yl]oxyhexyl]-10-oxododecanamide?

The IUPAC name of 12-[3-[19-[3,4-dihydroxy-6-(hydroxymethyl)-5-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxan-2-yl]oxy-3,12-dioxononadecoxy]-2,2-dimethylpropoxy]-N-[6-[3,4-dihydroxy-6-(hydroxymethyl)-5-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxan-2-yl]oxyhexyl]-10-oxododecanamide (CID 162264334) is 12-[3-[19-[3,4-dihydroxy-6-(hydroxymethyl)-5-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxan-2-yl]oxy-3,12-dioxononadecoxy]-2,2-dimethylpropoxy]-N-[6-[3,4-dihydroxy-6-(hydroxymethyl)-5-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxan-2-yl]oxyhexyl]-10-oxododecanamide.

What is the SMILES notation for 12-[3-[19-[3,4-dihydroxy-6-(hydroxymethyl)-5-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxan-2-yl]oxy-3,12-dioxononadecoxy]-2,2-dimethylpropoxy]-N-[6-[3,4-dihydroxy-6-(hydroxymethyl)-5-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxan-2-yl]oxyhexyl]-10-oxododecanamide?

The canonical SMILES for 12-[3-[19-[3,4-dihydroxy-6-(hydroxymethyl)-5-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxan-2-yl]oxy-3,12-dioxononadecoxy]-2,2-dimethylpropoxy]-N-[6-[3,4-dihydroxy-6-(hydroxymethyl)-5-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxan-2-yl]oxyhexyl]-10-oxododecanamide is CC(C)(COCCC(=O)CCCCCCCCC(=O)CCCCCCCOC1OC(CO)C(OC2CC(CO)C(O)C(O)C2O)C(O)C1O)COCCC(=O)CCCCCCCCC(=O)NCCCCCCOC1OC(CO)C(OC2CC(CO)C(O)C(O)C2O)C(O)C1O.

What is the InChIKey of 12-[3-[19-[3,4-dihydroxy-6-(hydroxymethyl)-5-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxan-2-yl]oxy-3,12-dioxononadecoxy]-2,2-dimethylpropoxy]-N-[6-[3,4-dihydroxy-6-(hydroxymethyl)-5-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxan-2-yl]oxyhexyl]-10-oxododecanamide?

The InChIKey is BKTOTHCMUQLBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H123NO26/c1-68(2,42-88-34-29-47(75)26-18-9-4-3-8-16-24-46(74)25-17-11-7-14-22-32-90-66-62(86)60(84)64(51(40-72)94-66)92-49-36-44(38-70)54(78)58(82)56(49)80)43-89-35-30-48(76)27-19-10-5-6-12-20-28-53(77)69-31-21-13-15-23-33-91-67-63(87)61(85)65(52(41-73)95-67)93-50-37-45(39-71)55(79)59(83)57(50)81/h44-45,49-52,54-67,70-73,78-87H,3-43H2,1-2H3,(H,69,77).

What are the key properties of 12-[3-[19-[3,4-dihydroxy-6-(hydroxymethyl)-5-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxan-2-yl]oxy-3,12-dioxononadecoxy]-2,2-dimethylpropoxy]-N-[6-[3,4-dihydroxy-6-(hydroxymethyl)-5-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxan-2-yl]oxyhexyl]-10-oxododecanamide?

12-[3-[19-[3,4-dihydroxy-6-(hydroxymethyl)-5-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxan-2-yl]oxy-3,12-dioxononadecoxy]-2,2-dimethylpropoxy]-N-[6-[3,4-dihydroxy-6-(hydroxymethyl)-5-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxan-2-yl]oxyhexyl]-10-oxododecanamide has a molecular weight of 1370.71 g/mol, XLogP of 1.40, 53 rotatable bonds, 15 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[3-[19-[3,4-dihydroxy-6-(hydroxymethyl)-5-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxan-2-yl]oxy-3,12-dioxononadecoxy]-2,2-dimethylpropoxy]-N-[6-[3,4-dihydroxy-6-(hydroxymethyl)-5-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxan-2-yl]oxyhexyl]-10-oxododecanamide is sourced from PubChem (CID 162264334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).