18-bromo-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

About 18-bromo-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

18-bromo-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 102019807) has the molecular formula C76H111BrO9 and a molecular weight of 1248.62 g/mol. Its IUPAC name is 18-bromo-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	18-bromo-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	102019807
Molecular Formula	C76H111BrO9
Molecular Weight	1248.62 g/mol
Exact Mass	1246.74
IUPAC Name	18-bromo-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)OCOc2cc5c(cc2C1CCCCCCCCCCC)C(CCCCCCCCCCC)c1cc(c(c(Br)c1OCO5)OCO4)C3CCCCCCCCCCC
InChI	InChI=1S/C76H111BrO9/c1-5-9-13-17-21-25-29-33-37-41-55-59-45-61-57(43-39-35-31-27-23-19-15-11-7-3)65-48-66-58(44-40-36-32-28-24-20-16-12-8-4)62-46-60-56(42-38-34-30-26-22-18-14-10-6-2)64-47-63(55)73-71(77)74(64)84-52-80-68(60)50-70(62)82-54-86-76(66)72(78)75(65)85-53-81-69(61)49-67(59)79-51-83-73/h45-50,55-58,78H,5-44,51-54H2,1-4H3
InChIKey	UFCBRTVIRPYCAQ-UHFFFAOYSA-N
XLogP	23.59
TPSA	94.07 Å²
H-Bond Donors	1
H-Bond Acceptors	9
Rotatable Bonds	40
Heavy Atoms	86
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1248.62
LogP ≤ 5	23.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 18-bromo-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 18-bromo-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 102019807) is 18-bromo-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 18-bromo-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 18-bromo-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)OCOc2cc5c(cc2C1CCCCCCCCCCC)C(CCCCCCCCCCC)c1cc(c(c(Br)c1OCO5)OCO4)C3CCCCCCCCCCC.

What is the InChIKey of 18-bromo-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 UFCBRTVIRPYCAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H111BrO9/c1-5-9-13-17-21-25-29-33-37-41-55-59-45-61-57(43-39-35-31-27-23-19-15-11-7-3)65-48-66-58(44-40-36-32-28-24-20-16-12-8-4)62-46-60-56(42-38-34-30-26-22-18-14-10-6-2)64-47-63(55)73-71(77)74(64)84-52-80-68(60)50-70(62)82-54-86-76(66)72(78)75(65)85-53-81-69(61)49-67(59)79-51-83-73/h45-50,55-58,78H,5-44,51-54H2,1-4H3.

What are the key properties of 18-bromo-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?

18-bromo-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 1248.62 g/mol, XLogP of 23.59, 40 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 18-bromo-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 102019807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).