12,18-dibromo-25,29,33,37-tetra(undecyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-ol

C76H110Br2O9 — CID 102019805

About 12,18-dibromo-25,29,33,37-tetra(undecyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-ol

12,18-dibromo-25,29,33,37-tetra(undecyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-ol (PubChem CID 102019805) has the molecular formula C76H110Br2O9 and a molecular weight of 1327.51 g/mol. Its IUPAC name is 12,18-dibromo-25,29,33,37-tetra(undecyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-ol.

Molecular Properties

• Compound Name: 12,18-dibromo-25,29,33,37-tetra(undecyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-ol
• PubChem CID: 102019805
• Molecular Formula: C76H110Br2O9
• Molecular Weight: 1327.51 g/mol
• Exact Mass: 1324.65
• IUPAC Name: 12,18-dibromo-25,29,33,37-tetra(undecyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-ol
• SMILES: CCCCCCCCCCCC1c2cc3c4cc2OCOc2c1cc1c(c2O)OCOc2c(cc5c(c2Br)OCOc2c(cc(c(c2Br)OCO4)C3CCCCCCCCCCC)C5CCCCCCCCCCC)C1CCCCCCCCCCC
• InChI: InChI=1S/C76H110Br2O9/c1-5-9-13-17-21-25-29-33-37-41-54-58-45-59-55(42-38-34-30-26-22-18-14-10-6-2)64-48-65-57(44-40-36-32-28-24-20-16-12-8-4)63-47-62-56(43-39-35-31-27-23-19-15-11-7-3)61-46-60(54)71-68(77)72(61)83-52-84-73(62)69(78)74(63)85-53-87-76(65)70(79)75(64)86-51-81-67(59)49-66(58)80-50-82-71/h45-49,54-57,79H,5-44,50-53H2,1-4H3
• InChIKey: MMTOXIVHEHDXLY-UHFFFAOYSA-N
• XLogP: 24.36
• TPSA: 94.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 40
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1327.51
LogP ≤ 5	24.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12,18-dibromo-25,29,33,37-tetra(undecyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-ol?

The IUPAC name of 12,18-dibromo-25,29,33,37-tetra(undecyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-ol (CID 102019805) is 12,18-dibromo-25,29,33,37-tetra(undecyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-ol.

What is the SMILES notation for 12,18-dibromo-25,29,33,37-tetra(undecyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-ol?

The canonical SMILES for 12,18-dibromo-25,29,33,37-tetra(undecyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-ol is CCCCCCCCCCCC1c2cc3c4cc2OCOc2c1cc1c(c2O)OCOc2c(cc5c(c2Br)OCOc2c(cc(c(c2Br)OCO4)C3CCCCCCCCCCC)C5CCCCCCCCCCC)C1CCCCCCCCCCC.

What is the InChIKey of 12,18-dibromo-25,29,33,37-tetra(undecyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-ol?

The InChIKey is MMTOXIVHEHDXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H110Br2O9/c1-5-9-13-17-21-25-29-33-37-41-54-58-45-59-55(42-38-34-30-26-22-18-14-10-6-2)64-48-65-57(44-40-36-32-28-24-20-16-12-8-4)63-47-62-56(43-39-35-31-27-23-19-15-11-7-3)61-46-60(54)71-68(77)72(61)83-52-84-73(62)69(78)74(63)85-53-87-76(65)70(79)75(64)86-51-81-67(59)49-66(58)80-50-82-71/h45-49,54-57,79H,5-44,50-53H2,1-4H3.

What are the key properties of 12,18-dibromo-25,29,33,37-tetra(undecyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-ol?

12,18-dibromo-25,29,33,37-tetra(undecyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-ol has a molecular weight of 1327.51 g/mol, XLogP of 24.36, 40 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 12,18-dibromo-25,29,33,37-tetra(undecyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-ol is sourced from PubChem (CID 102019805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).