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265989-36-4

265989-36-4 | 1,3-Dioxane-4-acetic acid, 6-[2-[2-(4-fluorophenyl)-4-[[(4-hydroxyphenyl)amino]carbonyl]-5-(1-methylethyl)-3-phenyl-1H-pyrrol-1-yl]ethyl]-2,2-dimethyl-, 1,1-dimethylethyl ester, (4R,6R)-

CAS No: 265989-36-4 Catalog No: AG002TTM MDL No:MFCD15146364

Product Description

Catalog Number:
AG002TTM
Chemical Name:
1,3-Dioxane-4-acetic acid, 6-[2-[2-(4-fluorophenyl)-4-[[(4-hydroxyphenyl)amino]carbonyl]-5-(1-methylethyl)-3-phenyl-1H-pyrrol-1-yl]ethyl]-2,2-dimethyl-, 1,1-dimethylethyl ester, (4R,6R)-
CAS Number:
265989-36-4
Molecular Formula:
C40H47FN2O6
Molecular Weight:
670.8094
MDL Number:
MFCD15146364
IUPAC Name:
tert-butyl 2-[(4R,6R)-6-[2-[2-(4-fluorophenyl)-4-[(4-hydroxyphenyl)carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
InChI:
InChI=1S/C40H47FN2O6/c1-25(2)36-35(38(46)42-29-17-19-30(44)20-18-29)34(26-11-9-8-10-12-26)37(27-13-15-28(41)16-14-27)43(36)22-21-31-23-32(48-40(6,7)47-31)24-33(45)49-39(3,4)5/h8-20,25,31-32,44H,21-24H2,1-7H3,(H,42,46)/t31-,32-/m1/s1
InChI Key:
AQMFQOCFGPMVGX-ROJLCIKYSA-N
SMILES:
O=C(OC(C)(C)C)C[C@H]1C[C@@H](CCn2c(C(C)C)c(c(c2c2ccc(cc2)F)c2ccccc2)C(=O)Nc2ccc(cc2)O)OC(O1)(C)C

Properties

Complexity:
1070  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
2  
Defined Bond Stereocenter Count:
0
Exact Mass:
670.342g/mol
Formal Charge:
0
Heavy Atom Count:
49  
Hydrogen Bond Acceptor Count:
7  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
670.822g/mol
Monoisotopic Mass:
670.342g/mol
Rotatable Bond Count:
12  
Topological Polar Surface Area:
99A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
7.5  

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