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1374598-80-7 | 3-Benzofuranacetic acid, 6-[[2',6'-dimethyl-4'-[3-(methylsulfonyl)propoxy][1,1'-biphenyl]-3-yl]methoxy]-2,3-dihydro-, hydrate (2:1), (3S)-
CAS No: 1374598-80-7 Catalog No: AG0013AN MDL No:
Product Description
Catalog Number:
AG0013AN
Chemical Name:
3-Benzofuranacetic acid, 6-[[2',6'-dimethyl-4'-[3-(methylsulfonyl)propoxy][1,1'-biphenyl]-3-yl]methoxy]-2,3-dihydro-, hydrate (2:1), (3S)-
CAS Number:
1374598-80-7
IUPAC Name:
2-[(3S)-6-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid;hydrate
InChI:
InChI=1S/2C29H32O7S.H2O/c2*1-19-12-25(34-10-5-11-37(3,32)33)13-20(2)29(19)22-7-4-6-21(14-22)17-35-24-8-9-26-23(15-28(30)31)18-36-27(26)16-24;/h2*4,6-9,12-14,16,23H,5,10-11,15,17-18H2,1-3H3,(H,30,31);1H2/t2*23-;/m11./s1
InChI Key:
OJXYMYYDAVXPIK-IWKNALKQSA-N
UNII:
8LDT91CH8A
Properties
Complexity:
828
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
1066.384g/mol
Formal Charge:
0
Heavy Atom Count:
75
Hydrogen Bond Acceptor Count:
15
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
1067.271g/mol
Monoisotopic Mass:
1066.384g/mol
Rotatable Bond Count:
22
Topological Polar Surface Area:
216A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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