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126596-04-1 | Cyclo[L-alanyl-(2S,4E,6R,8S)-8-hydroxy-2,4,6-trimethyl-4-nonenoylglycyl-3-bromo-N-methyl-D-tyrosyl] (9CI)
CAS No: 126596-04-1 Catalog No: AG000SZP MDL No:
Product Description
Catalog Number:
AG000SZP
Chemical Name:
Cyclo[L-alanyl-(2S,4E,6R,8S)-8-hydroxy-2,4,6-trimethyl-4-nonenoylglycyl-3-bromo-N-methyl-D-tyrosyl] (9CI)
CAS Number:
126596-04-1
Molecular Formula:
C27H38BrN3O6
Molecular Weight:
580.5111
IUPAC Name:
N-[(2S,5R,7S,11R,13S)-2-amino-4-(3-bromo-4-hydroxyphenyl)-5-formyl-13-hydroxy-7,9,11-trimethyl-3,6-dioxotetradec-9-en-5-yl]-2-imino-N-methylacetamide
InChI:
InChI=1S/C27H38BrN3O6/c1-15(9-16(2)11-18(4)33)10-17(3)26(37)27(14-32,31(6)23(35)13-29)24(25(36)19(5)30)20-7-8-22(34)21(28)12-20/h7-9,12-14,16-19,24,29,33-34H,10-11,30H2,1-6H3/t16-,17-,18-,19-,24?,27-/m0/s1
InChI Key:
DWSDWLNUNCDIKV-VNNDJXKPSA-N
SMILES:
C[C@@H](C[C@H](/C=C(/C[C@@H](C(=O)N1CC(=O)N(C)[C@@H](C(=O)N[C@H](C1=O)C)Cc1ccc(c(c1)Br)O)C)\C)C)O
Properties
Complexity:
880
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
5
Defined Bond Stereocenter Count:
0
Exact Mass:
579.194g/mol
Formal Charge:
0
Heavy Atom Count:
37
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
580.52g/mol
Monoisotopic Mass:
579.194g/mol
Rotatable Bond Count:
14
Topological Polar Surface Area:
162A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
1
XLogP3:
3
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