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190078-45-6 | Cyclopropaneacetic acid, 1-[[[(1S)-1-[3-[(1E)-2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]thio]methyl]-, sodium salt (1:1)
CAS No: 190078-45-6 Catalog No: AG002EBB MDL No:
Product Description
Catalog Number:
AG002EBB
Chemical Name:
Cyclopropaneacetic acid, 1-[[[(1S)-1-[3-[(1E)-2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]thio]methyl]-, sodium salt (1:1)
CAS Number:
190078-45-6
Molecular Formula:
C35H35ClNNaO3S
Molecular Weight:
608.1651
IUPAC Name:
sodium;2-[1-[[(1S)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate
InChI:
InChI=1S/C35H36ClNO3S.Na/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29;/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39);/q;+1/p-1/b15-10+;/t32-;/m0./s1
InChI Key:
LBFBRXGCXUHRJY-YBGTYPRZSA-M
SMILES:
[O-]C(=O)CC1(CS[C@H](c2cccc(c2)/C=C/c2ccc3c(n2)cc(cc3)Cl)CCc2ccccc2C(O)(C)C)CC1.[Na+]
Properties
Complexity:
898
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
1
Exact Mass:
607.192g/mol
Formal Charge:
0
Heavy Atom Count:
42
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
608.169g/mol
Monoisotopic Mass:
607.192g/mol
Rotatable Bond Count:
12
Topological Polar Surface Area:
98.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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