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1613404-76-4 | Deltarasin hydrochloride
CAS No: 1613404-76-4 Catalog No: AG01FNF3 MDL No:
Product Description
Catalog Number:
AG01FNF3
Chemical Name:
Deltarasin hydrochloride
CAS Number:
1613404-76-4
Molecular Formula:
C40H38ClN5O
Molecular Weight:
640.2156
IUPAC Name:
1-benzyl-2-[4-[(2S)-2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethoxy]phenyl]benzimidazole;hydrochloride
InChI:
InChI=1S/C40H37N5O.ClH/c1-3-11-29(12-4-1)27-44-36-17-9-7-15-34(36)42-39(44)32-19-21-33(22-20-32)46-28-38(30-23-25-41-26-24-30)45-37-18-10-8-16-35(37)43-40(45)31-13-5-2-6-14-31;/h1-22,30,38,41H,23-28H2;1H/t38-;/m1./s1
InChI Key:
RNNBDBVWCNENOV-XVYLPRMCSA-N
SMILES:
c1ccc(cc1)Cn1c(nc2c1cccc2)c1ccc(cc1)OC[C@@H](n1c(nc2c1cccc2)c1ccccc1)C1CCNCC1.Cl
Properties
Complexity:
923
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
639.276g/mol
Formal Charge:
0
Heavy Atom Count:
47
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
640.228g/mol
Monoisotopic Mass:
639.276g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
56.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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