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87383-72-0 | Bicyclo[12.12.2]octacosa-2,4,10,12,15,17,23,25-octaene-6,8,19,21,27-pentayne-1,14-diol, 5,10,18,23-tetrakis(1,1-dimethylethyl)-
CAS No: 87383-72-0 Catalog No: AG004GV1 MDL No:
Product Description
Catalog Number:
AG004GV1
Chemical Name:
Bicyclo[12.12.2]octacosa-2,4,10,12,15,17,23,25-octaene-6,8,19,21,27-pentayne-1,14-diol, 5,10,18,23-tetrakis(1,1-dimethylethyl)-
CAS Number:
87383-72-0
Molecular Formula:
C44H50O2
Molecular Weight:
610.8666
IUPAC Name:
5,10,18,23-tetratert-butylbicyclo[12.12.2]octacosa-2,4,10,12,15,17,23,25-octaen-6,8,19,21,27-pentayne-1,14-diol
InChI:
InChI=1S/C44H50O2/c1-39(2,3)35-21-13-14-22-36(40(4,5)6)26-19-31-44(46)32-20-28-38(42(10,11)12)24-16-15-23-37(41(7,8)9)27-18-30-43(45,33-34-44)29-17-25-35/h17-20,25-32,45-46H,1-12H3
InChI Key:
VZICCBVMLFQDTH-UHFFFAOYSA-N
SMILES:
CC(C1=CC=CC2(O)C=CC=C(C#CC#CC(=CC=CC(C#C2)(O)C=CC=C(C#CC#C1)C(C)(C)C)C(C)(C)C)C(C)(C)C)(C)C
Properties
Complexity:
1550
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
610.381g/mol
Formal Charge:
0
Heavy Atom Count:
46
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
610.882g/mol
Monoisotopic Mass:
610.381g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
40.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
8
XLogP3:
11
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