7-bromo-6,9,18,21,26,29-hexamethoxynonacyclo[28.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29]octatetraconta-1(32),2(48),3,5(47),7,10(44),11,13(43),14(42),15,17(41),19,22,24,27,30,33,35,37,39,45-henicosaene

C54H49BrO6 — CID 102309498

IUPAC7-bromo-6,9,18,21,26,29-hexamethoxynonacyclo[28.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29]octatetraconta-1(32),2(48),3,5(47),7,10(44),11,13(43),14(42),15,17(41),19,22,24,27,30,33,35,37,39,45-henicosaene
SMILESCOC12C=CC(OC)(C=C1)c1ccc(cc1)C1(OC)C=CC(OC)(C=C1)c1ccc(cc1)-c1ccc(cc1)C1(OC)C=CC(OC)(C=C1Br)c1ccc(cc1)-c1ccc2cc1
InChIInChI=1S/C54H49BrO6/c1-56-49-27-31-51(58-3,32-28-49)44-23-25-45(26-24-44)52(59-4)33-29-50(57-2,30-34-52)43-17-9-39(10-18-43)41-13-21-47(22-14-41)54(61-6)36-35-53(60-5,37-48(54)55)46-19-11-40(12-20-46)38-7-15-42(49)16-8-38/h7-37H,1-6H3
InChIKeyWZPASQAXLCTCCZ-UHFFFAOYSA-N
MW873.88 g/mol
LogP11.59
Rot. Bonds6

About 7-bromo-6,9,18,21,26,29-hexamethoxynonacyclo[28.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29]octatetraconta-1(32),2(48),3,5(47),7,10(44),11,13(43),14(42),15,17(41),19,22,24,27,30,33,35,37,39,45-henicosaene

7-bromo-6,9,18,21,26,29-hexamethoxynonacyclo[28.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29]octatetraconta-1(32),2(48),3,5(47),7,10(44),11,13(43),14(42),15,17(41),19,22,24,27,30,33,35,37,39,45-henicosaene (PubChem CID 102309498) has the molecular formula C54H49BrO6 and a molecular weight of 873.88 g/mol. Its IUPAC name is 7-bromo-6,9,18,21,26,29-hexamethoxynonacyclo[28.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29]octatetraconta-1(32),2(48),3,5(47),7,10(44),11,13(43),14(42),15,17(41),19,22,24,27,30,33,35,37,39,45-henicosaene.

Molecular Properties

Compound Name7-bromo-6,9,18,21,26,29-hexamethoxynonacyclo[28.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29]octatetraconta-1(32),2(48),3,5(47),7,10(44),11,13(43),14(42),15,17(41),19,22,24,27,30,33,35,37,39,45-henicosaene
PubChem CID102309498
Molecular FormulaC54H49BrO6
Molecular Weight873.88 g/mol
Exact Mass872.27
IUPAC Name7-bromo-6,9,18,21,26,29-hexamethoxynonacyclo[28.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29]octatetraconta-1(32),2(48),3,5(47),7,10(44),11,13(43),14(42),15,17(41),19,22,24,27,30,33,35,37,39,45-henicosaene
SMILESCOC12C=CC(OC)(C=C1)c1ccc(cc1)C1(OC)C=CC(OC)(C=C1)c1ccc(cc1)-c1ccc(cc1)C1(OC)C=CC(OC)(C=C1Br)c1ccc(cc1)-c1ccc2cc1
InChIInChI=1S/C54H49BrO6/c1-56-49-27-31-51(58-3,32-28-49)44-23-25-45(26-24-44)52(59-4)33-29-50(57-2,30-34-52)43-17-9-39(10-18-43)41-13-21-47(22-14-41)54(61-6)36-35-53(60-5,37-48(54)55)46-19-11-40(12-20-46)38-7-15-42(49)16-8-38/h7-37H,1-6H3
InChIKeyWZPASQAXLCTCCZ-UHFFFAOYSA-N
XLogP11.59
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.88
LogP ≤ 511.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-bromo-6,9,18,21,26,29-hexamethoxynonacyclo[28.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29]octatetraconta-1(32),2(48),3,5(47),7,10(44),11,13(43),14(42),15,17(41),19,22,24,27,30,33,35,37,39,45-henicosaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-6,9,18,21,26,29-hexamethoxynonacyclo[28.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29]octatetraconta-1(32),2(48),3,5(47),7,10(44),11,13(43),14(42),15,17(41),19,22,24,27,30,33,35,37,39,45-henicosaene?
The IUPAC name of 7-bromo-6,9,18,21,26,29-hexamethoxynonacyclo[28.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29]octatetraconta-1(32),2(48),3,5(47),7,10(44),11,13(43),14(42),15,17(41),19,22,24,27,30,33,35,37,39,45-henicosaene (CID 102309498) is 7-bromo-6,9,18,21,26,29-hexamethoxynonacyclo[28.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29]octatetraconta-1(32),2(48),3,5(47),7,10(44),11,13(43),14(42),15,17(41),19,22,24,27,30,33,35,37,39,45-henicosaene.
What is the SMILES notation for 7-bromo-6,9,18,21,26,29-hexamethoxynonacyclo[28.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29]octatetraconta-1(32),2(48),3,5(47),7,10(44),11,13(43),14(42),15,17(41),19,22,24,27,30,33,35,37,39,45-henicosaene?
The canonical SMILES for 7-bromo-6,9,18,21,26,29-hexamethoxynonacyclo[28.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29]octatetraconta-1(32),2(48),3,5(47),7,10(44),11,13(43),14(42),15,17(41),19,22,24,27,30,33,35,37,39,45-henicosaene is COC12C=CC(OC)(C=C1)c1ccc(cc1)C1(OC)C=CC(OC)(C=C1)c1ccc(cc1)-c1ccc(cc1)C1(OC)C=CC(OC)(C=C1Br)c1ccc(cc1)-c1ccc2cc1.
What is the InChIKey of 7-bromo-6,9,18,21,26,29-hexamethoxynonacyclo[28.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29]octatetraconta-1(32),2(48),3,5(47),7,10(44),11,13(43),14(42),15,17(41),19,22,24,27,30,33,35,37,39,45-henicosaene?
The InChIKey is WZPASQAXLCTCCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H49BrO6/c1-56-49-27-31-51(58-3,32-28-49)44-23-25-45(26-24-44)52(59-4)33-29-50(57-2,30-34-52)43-17-9-39(10-18-43)41-13-21-47(22-14-41)54(61-6)36-35-53(60-5,37-48(54)55)46-19-11-40(12-20-46)38-7-15-42(49)16-8-38/h7-37H,1-6H3.
What are the key properties of 7-bromo-6,9,18,21,26,29-hexamethoxynonacyclo[28.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29]octatetraconta-1(32),2(48),3,5(47),7,10(44),11,13(43),14(42),15,17(41),19,22,24,27,30,33,35,37,39,45-henicosaene?
7-bromo-6,9,18,21,26,29-hexamethoxynonacyclo[28.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29]octatetraconta-1(32),2(48),3,5(47),7,10(44),11,13(43),14(42),15,17(41),19,22,24,27,30,33,35,37,39,45-henicosaene has a molecular weight of 873.88 g/mol, XLogP of 11.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-6,9,18,21,26,29-hexamethoxynonacyclo[28.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29]octatetraconta-1(32),2(48),3,5(47),7,10(44),11,13(43),14(42),15,17(41),19,22,24,27,30,33,35,37,39,45-henicosaene is sourced from PubChem (CID 102309498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).