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2143061-81-6 | AZD-5991
CAS No: 2143061-81-6 Catalog No: AG01FOL3 MDL No:
Product Description
Catalog Number:
AG01FOL3
Chemical Name:
AZD-5991
CAS Number:
2143061-81-6
Molecular Formula:
C35H34ClN5O3S2
Molecular Weight:
672.2592
IUPAC Name:
17-chloro-5,13,14,22-tetramethyl-28-oxa-2,9-dithia-5,6,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylic acid
InChI:
InChI=1S/C35H34ClN5O3S2/c1-20-31-29(38-40(20)3)19-45-17-22-15-23(41(4)37-22)18-46-24-14-21-8-5-6-9-25(21)30(16-24)44-13-7-10-26-27-11-12-28(36)32(31)33(27)39(2)34(26)35(42)43/h5-6,8-9,11-12,14-16H,7,10,13,17-19H2,1-4H3,(H,42,43)
InChI Key:
KBQCEQAXHPIRTF-UHFFFAOYSA-N
SMILES:
OC(=O)c1c2CCCOc3cc(SCc4cc(CSCc5c(c6c(n1C)c2ccc6Cl)c(C)n(n5)C)nn4C)cc1c3cccc1
UNII:
E3T5XXY9HX
Properties
Complexity:
1060
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
671.179g/mol
Formal Charge:
0
Heavy Atom Count:
46
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
672.259g/mol
Monoisotopic Mass:
671.179g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
138A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.8
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