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Angiopeptin TFA 10mg

CAT: 0628-A23225-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0628-A23225-10Size:10 mg
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CAS Number
2478421-60-0

Chemical Information

Angiopeptin (TFA)
CAS Number2478421-60-0
PubChem CID162678807
IUPAC Name(2S)-6-amino-N-[(2S)-1-[[(2R)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide;bis(2,2,2-trifluoroacetic acid)
Molecular FormulaC58H73F6N11O14S2
Molecular Weight1326.4
Topological Polar Surface Area432
Hydrogen Bond Donor Count17
Hydrogen Bond Acceptor Count24
Rotatable Bond Count29
Heavy Atom Count91
Formal Charge0
Complexity2050
SMILES
C[C@H]([C@@H](C(=O)N)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H](CS)NC(=O)[C@@H](CC4=CC5=CC=CC=C5C=C4)N)O.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C54H71N11O10S2.2C2HF3O2/c1-29(2)45(54(75)63-44(28-77)53(74)65-46(30(3)66)47(57)68)64-49(70)40(14-8-9-21-55)59-51(72)42(25-35-26-58-39-13-7-6-12-37(35)39)61-50(71)41(24-31-16-19-36(67)20-17-31)60-52(73)43(27-76)62-48(69)38(56)23-32-15-18-33-10-4-5-11-34(33)22-32;2*3-2(4,5)1(6)7/h4-7,10-13,15-20,22,26,29-30,38,40-46,58,66-67,76-77H,8-9,14,21,23-25,27-28,55-56H2,1-3H3,(H2,57,68)(H,59,72)(H,60,73)(H,61,71)(H,62,69)(H,63,75)(H,64,70)(H,65,74);2*(H,6,7)/t30-,38-,40+,41+,42-,43+,44+,45+,46+;;/m1../s1
InChIKey
PLVCOVWXYIMTNV-XCNZXRHRSA-N
Chemical Structure
2D Structure
2D structure of Angiopeptin (TFA)
CAS: 2478421-60-0
CID: 162678807
Formula: C58H73F6N11O14S2
MW: 1326.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1326.4
Hydrogen Bond Donor Count17
Hydrogen Bond Acceptor Count24
Rotatable Bond Count29
Exact Mass1325.46840736
Monoisotopic Mass1325.46840736
Topological Polar Surface Area432 Ų
Heavy Atom Count91
Formal Charge0
Complexity2050
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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