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CYN 154806 TFA 50mg

CAT: 0628-A22752-50Size: 50 mgDry Ice: NoHazardous: No
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CAS Number
2828432-46-6

Chemical Information

Cyn 154806 (tfa)
CAS Number2828432-46-6
PubChem CID71312046
IUPAC Name(4R,7S,10S,13R,16S,19S)-19-[[(2S)-2-acetamido-3-(4-nitrophenyl)propanoyl]amino]-10-(4-aminobutyl)-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide;2,2,2-trifluoroacetic acid
Molecular FormulaC58H69F3N12O16S2
Molecular Weight1311.4
Topological Polar Surface Area512
Hydrogen Bond Donor Count15
Hydrogen Bond Acceptor Count22
Rotatable Bond Count19
Heavy Atom Count91
Formal Charge0
Complexity2330
SMILES
C[C@H]([C@H]1C(=O)N[C@@H](CSSC[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)[C@H](CC5=CC=C(C=C5)[N+](=O)[O-])NC(=O)C)C(=O)N[C@H](CC6=CC=C(C=C6)O)C(=O)N)O.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C56H68N12O14S2.C2HF3O2/c1-30(69)48-56(80)66-47(54(78)62-42(49(58)73)23-33-12-18-37(71)19-13-33)29-84-83-28-46(65-51(75)43(60-31(2)70)24-32-10-16-36(17-11-32)68(81)82)55(79)63-44(25-34-14-20-38(72)21-15-34)52(76)64-45(26-35-27-59-40-8-4-3-7-39(35)40)53(77)61-41(50(74)67-48)9-5-6-22-57;3-2(4,5)1(6)7/h3-4,7-8,10-21,27,30,41-48,59,69,71-72H,5-6,9,22-26,28-29,57H2,1-2H3,(H2,58,73)(H,60,70)(H,61,77)(H,62,78)(H,63,79)(H,64,76)(H,65,75)(H,66,80)(H,67,74);(H,6,7)/t30-,41+,42-,43+,44+,45-,46-,47+,48+;/m1./s1
InChIKey
FYVCFCQFOBEWIO-GVGJFGMUSA-N
Chemical Structure
2D Structure
2D structure of Cyn 154806 (tfa)
CAS: 2828432-46-6
CID: 71312046
Formula: C58H69F3N12O16S2
MW: 1311.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1311.4
Hydrogen Bond Donor Count15
Hydrogen Bond Acceptor Count22
Rotatable Bond Count19
Exact Mass1310.43480099
Monoisotopic Mass1310.43480099
Topological Polar Surface Area512 Ų
Heavy Atom Count91
Formal Charge0
Complexity2330
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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