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MMAF

CAT: 0127-BUP06543-05Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP06543-05Size:100 mg
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CAS Number
745017-94-1
Synonyms
MonoMethyl auristatin F
Purity
=95%
Smiles
CC[C@H](C)C([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(O)=O)OC)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)C)C(C)C

Chemical Information

Monomethyl auristatin F

structure in first source

CAS Number745017-94-1
PubChem CID10395173
IUPAC Name(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid
Molecular FormulaC39H65N5O8
Molecular Weight732.0
XLogP2.1
Topological Polar Surface Area167
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count21
Heavy Atom Count52
Formal Charge0
Complexity1160
SMILES
CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC
InChI
InChI=1S/C39H65N5O8/c1-12-25(6)34(43(9)38(48)33(24(4)5)42-37(47)32(40-8)23(2)3)30(51-10)22-31(45)44-20-16-19-29(44)35(52-11)26(7)36(46)41-28(39(49)50)21-27-17-14-13-15-18-27/h13-15,17-18,23-26,28-30,32-35,40H,12,16,19-22H2,1-11H3,(H,41,46)(H,42,47)(H,49,50)/t25-,26+,28-,29-,30+,32-,33-,34-,35+/m0/s1
InChIKey
MFRNYXJJRJQHNW-DEMKXPNLSA-N
Chemical Structure
2D Structure
2D structure of Monomethyl auristatin F
CAS: 745017-94-1
CID: 10395173
Formula: C39H65N5O8
MW: 732.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight732.0
XLogP32.1
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count21
Exact Mass731.48331405
Monoisotopic Mass731.48331405
Topological Polar Surface Area167 Ų
Heavy Atom Count52
Formal Charge0
Complexity1160
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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