(33E)-22,25,28,31,36,39,42,45-octaoxaheptacyclo[44.2.2.22,5.26,9.210,13.214,17.218,21]hexaconta-1(48),2(60),3,5(59),6(58),7,9(57),10(56),11,13(55),14(54),15,17(53),18(52),19,21(51),33,46,49-nonadecaene

C52H54O8 — CID 58971130

IUPAC(33E)-22,25,28,31,36,39,42,45-octaoxaheptacyclo[44.2.2.22,5.26,9.210,13.214,17.218,21]hexaconta-1(48),2(60),3,5(59),6(58),7,9(57),10(56),11,13(55),14(54),15,17(53),18(52),19,21(51),33,46,49-nonadecaene
SMILESC1=C/COCCOCCOCCOc2ccc(cc2)-c2ccc(cc2)-c2ccc(cc2)-c2ccc(cc2)-c2ccc(cc2)-c2ccc(cc2)OCCOCCOCCOC/1
InChIInChI=1S/C52H54O8/c1-2-28-54-30-32-56-34-36-58-38-40-60-52-25-21-50(22-26-52)48-17-13-46(14-18-48)44-9-5-42(6-10-44)41-3-7-43(8-4-41)45-11-15-47(16-12-45)49-19-23-51(24-20-49)59-39-37-57-35-33-55-31-29-53-27-1/h1-26H,27-40H2/b2-1+
InChIKeySZYAXTKTXNVAMP-OWOJBTEDSA-N
MW807.00 g/mol
LogP10.45
Rot. Bonds

About (33E)-22,25,28,31,36,39,42,45-octaoxaheptacyclo[44.2.2.22,5.26,9.210,13.214,17.218,21]hexaconta-1(48),2(60),3,5(59),6(58),7,9(57),10(56),11,13(55),14(54),15,17(53),18(52),19,21(51),33,46,49-nonadecaene

(33E)-22,25,28,31,36,39,42,45-octaoxaheptacyclo[44.2.2.22,5.26,9.210,13.214,17.218,21]hexaconta-1(48),2(60),3,5(59),6(58),7,9(57),10(56),11,13(55),14(54),15,17(53),18(52),19,21(51),33,46,49-nonadecaene (PubChem CID 58971130) has the molecular formula C52H54O8 and a molecular weight of 807.00 g/mol. Its IUPAC name is (33E)-22,25,28,31,36,39,42,45-octaoxaheptacyclo[44.2.2.22,5.26,9.210,13.214,17.218,21]hexaconta-1(48),2(60),3,5(59),6(58),7,9(57),10(56),11,13(55),14(54),15,17(53),18(52),19,21(51),33,46,49-nonadecaene.

Molecular Properties

Compound Name(33E)-22,25,28,31,36,39,42,45-octaoxaheptacyclo[44.2.2.22,5.26,9.210,13.214,17.218,21]hexaconta-1(48),2(60),3,5(59),6(58),7,9(57),10(56),11,13(55),14(54),15,17(53),18(52),19,21(51),33,46,49-nonadecaene
PubChem CID58971130
Molecular FormulaC52H54O8
Molecular Weight807.00 g/mol
Exact Mass806.38
IUPAC Name(33E)-22,25,28,31,36,39,42,45-octaoxaheptacyclo[44.2.2.22,5.26,9.210,13.214,17.218,21]hexaconta-1(48),2(60),3,5(59),6(58),7,9(57),10(56),11,13(55),14(54),15,17(53),18(52),19,21(51),33,46,49-nonadecaene
SMILESC1=C/COCCOCCOCCOc2ccc(cc2)-c2ccc(cc2)-c2ccc(cc2)-c2ccc(cc2)-c2ccc(cc2)-c2ccc(cc2)OCCOCCOCCOC/1
InChIInChI=1S/C52H54O8/c1-2-28-54-30-32-56-34-36-58-38-40-60-52-25-21-50(22-26-52)48-17-13-46(14-18-48)44-9-5-42(6-10-44)41-3-7-43(8-4-41)45-11-15-47(16-12-45)49-19-23-51(24-20-49)59-39-37-57-35-33-55-31-29-53-27-1/h1-26H,27-40H2/b2-1+
InChIKeySZYAXTKTXNVAMP-OWOJBTEDSA-N
XLogP10.45
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.00
LogP ≤ 510.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (33E)-22,25,28,31,36,39,42,45-octaoxaheptacyclo[44.2.2.22,5.26,9.210,13.214,17.218,21]hexaconta-1(48),2(60),3,5(59),6(58),7,9(57),10(56),11,13(55),14(54),15,17(53),18(52),19,21(51),33,46,49-nonadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (33E)-22,25,28,31,36,39,42,45-octaoxaheptacyclo[44.2.2.22,5.26,9.210,13.214,17.218,21]hexaconta-1(48),2(60),3,5(59),6(58),7,9(57),10(56),11,13(55),14(54),15,17(53),18(52),19,21(51),33,46,49-nonadecaene?
The IUPAC name of (33E)-22,25,28,31,36,39,42,45-octaoxaheptacyclo[44.2.2.22,5.26,9.210,13.214,17.218,21]hexaconta-1(48),2(60),3,5(59),6(58),7,9(57),10(56),11,13(55),14(54),15,17(53),18(52),19,21(51),33,46,49-nonadecaene (CID 58971130) is (33E)-22,25,28,31,36,39,42,45-octaoxaheptacyclo[44.2.2.22,5.26,9.210,13.214,17.218,21]hexaconta-1(48),2(60),3,5(59),6(58),7,9(57),10(56),11,13(55),14(54),15,17(53),18(52),19,21(51),33,46,49-nonadecaene.
What is the SMILES notation for (33E)-22,25,28,31,36,39,42,45-octaoxaheptacyclo[44.2.2.22,5.26,9.210,13.214,17.218,21]hexaconta-1(48),2(60),3,5(59),6(58),7,9(57),10(56),11,13(55),14(54),15,17(53),18(52),19,21(51),33,46,49-nonadecaene?
The canonical SMILES for (33E)-22,25,28,31,36,39,42,45-octaoxaheptacyclo[44.2.2.22,5.26,9.210,13.214,17.218,21]hexaconta-1(48),2(60),3,5(59),6(58),7,9(57),10(56),11,13(55),14(54),15,17(53),18(52),19,21(51),33,46,49-nonadecaene is C1=C/COCCOCCOCCOc2ccc(cc2)-c2ccc(cc2)-c2ccc(cc2)-c2ccc(cc2)-c2ccc(cc2)-c2ccc(cc2)OCCOCCOCCOC/1.
What is the InChIKey of (33E)-22,25,28,31,36,39,42,45-octaoxaheptacyclo[44.2.2.22,5.26,9.210,13.214,17.218,21]hexaconta-1(48),2(60),3,5(59),6(58),7,9(57),10(56),11,13(55),14(54),15,17(53),18(52),19,21(51),33,46,49-nonadecaene?
The InChIKey is SZYAXTKTXNVAMP-OWOJBTEDSA-N. The full InChI is InChI=1S/C52H54O8/c1-2-28-54-30-32-56-34-36-58-38-40-60-52-25-21-50(22-26-52)48-17-13-46(14-18-48)44-9-5-42(6-10-44)41-3-7-43(8-4-41)45-11-15-47(16-12-45)49-19-23-51(24-20-49)59-39-37-57-35-33-55-31-29-53-27-1/h1-26H,27-40H2/b2-1+.
What are the key properties of (33E)-22,25,28,31,36,39,42,45-octaoxaheptacyclo[44.2.2.22,5.26,9.210,13.214,17.218,21]hexaconta-1(48),2(60),3,5(59),6(58),7,9(57),10(56),11,13(55),14(54),15,17(53),18(52),19,21(51),33,46,49-nonadecaene?
(33E)-22,25,28,31,36,39,42,45-octaoxaheptacyclo[44.2.2.22,5.26,9.210,13.214,17.218,21]hexaconta-1(48),2(60),3,5(59),6(58),7,9(57),10(56),11,13(55),14(54),15,17(53),18(52),19,21(51),33,46,49-nonadecaene has a molecular weight of 807.00 g/mol, XLogP of 10.45, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (33E)-22,25,28,31,36,39,42,45-octaoxaheptacyclo[44.2.2.22,5.26,9.210,13.214,17.218,21]hexaconta-1(48),2(60),3,5(59),6(58),7,9(57),10(56),11,13(55),14(54),15,17(53),18(52),19,21(51),33,46,49-nonadecaene is sourced from PubChem (CID 58971130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).