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155238-60-1 | Butanoic acid, 2-[2-[(4S)-1-[(4-chlorophenyl)methyl]-4,5-dihydro-4-methyl-6-[(5-phenyl-2-pyridinyl)methoxy]-1H-thiopyrano[2,3,4-cd]indol-2-yl]ethoxy]-, (2R)-rel-
CAS No: 155238-60-1 Catalog No: AG001NR3 MDL No:
Product Description
Catalog Number:
AG001NR3
Chemical Name:
Butanoic acid, 2-[2-[(4S)-1-[(4-chlorophenyl)methyl]-4,5-dihydro-4-methyl-6-[(5-phenyl-2-pyridinyl)methoxy]-1H-thiopyrano[2,3,4-cd]indol-2-yl]ethoxy]-, (2R)-rel-
CAS Number:
155238-60-1
Molecular Formula:
C36H35ClN2O4S
Molecular Weight:
627.1921
IUPAC Name:
(2R)-2-[2-[(6S)-2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenylpyridin-2-yl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]ethoxy]butanoic acid
InChI:
InChI=1S/C36H35ClN2O4S/c1-3-32(36(40)41)42-18-17-31-35-34-29(19-23(2)44-35)33(16-15-30(34)39(31)21-24-9-12-27(37)13-10-24)43-22-28-14-11-26(20-38-28)25-7-5-4-6-8-25/h4-16,20,23,32H,3,17-19,21-22H2,1-2H3,(H,40,41)/t23-,32+/m0/s1
InChI Key:
JCBSPQXPBDDSEZ-JPQMRUPTSA-N
SMILES:
CC[C@H](C(=O)O)OCCc1c2S[C@@H](C)Cc3c2c(n1Cc1ccc(cc1)Cl)ccc3OCc1ccc(cn1)c1ccccc1
Properties
Complexity:
915
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
626.201g/mol
Formal Charge:
0
Heavy Atom Count:
44
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
627.196g/mol
Monoisotopic Mass:
626.201g/mol
Rotatable Bond Count:
12
Topological Polar Surface Area:
98.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
7.7
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