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116059-04-2 | 6,9,12,15,18,29,32,35,38,41-Decaoxapentacyclo[40.4.0.05,46.019,24.023,28]hexatetraconta-1,3,5(46),19,21,23,25,27,42,44-decaene
CAS No: 116059-04-2 Catalog No: AG000BIW MDL No:
Product Description
Catalog Number:
AG000BIW
Chemical Name:
6,9,12,15,18,29,32,35,38,41-Decaoxapentacyclo[40.4.0.05,46.019,24.023,28]hexatetraconta-1,3,5(46),19,21,23,25,27,42,44-decaene
CAS Number:
116059-04-2
Molecular Formula:
C36H44O10
Molecular Weight:
636.7286
IUPAC Name:
6,9,12,15,18,29,32,35,38,41-decaoxapentacyclo[40.4.0.05,46.019,24.023,28]hexatetraconta-1(46),2,4,19,21,23,25,27,42,44-decaene
InChI:
InChI=1S/C36H44O10/c1-5-29-30-6-2-10-34(29)44-26-22-40-18-14-38-16-20-42-24-28-46-36-12-4-7-31-32(36)8-3-11-35(31)45-27-23-41-19-15-37-13-17-39-21-25-43-33(30)9-1/h1-12H,13-28H2
InChI Key:
NBIUUSZJGWLLNW-UHFFFAOYSA-N
SMILES:
O1CCOCCOc2cccc3c2cccc3OCCOCCOCCOCCOc2c3c(c(OCCOCC1)ccc3)ccc2
Properties
Complexity:
651
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
636.293g/mol
Formal Charge:
0
Heavy Atom Count:
46
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
636.738g/mol
Monoisotopic Mass:
636.293g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
92.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.9
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