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Auristatin F

CAT: 0127-OR1024019-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-OR1024019-01Size:100 mg
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CAS Number
163768-50-1
Synonyms
(2S) -2-[[ (2R,3R) -3-[ (2S) -1-[ (3R,4S,5S) -4-[[ (2S) -2-[[ (2S) -2- (dimethylamino) -3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
Purity
99%
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)N(C)C

Chemical Information

Auristatin F
CAS Number163768-50-1
PubChem CID67472795
IUPAC Name(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
Molecular FormulaC40H67N5O8
Molecular Weight746.0
XLogP2.6
Topological Polar Surface Area158
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count21
Heavy Atom Count53
Formal Charge0
Complexity1190
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)N(C)C
InChI
InChI=1S/C40H67N5O8/c1-13-26(6)35(44(10)39(49)33(24(2)3)42-38(48)34(25(4)5)43(8)9)31(52-11)23-32(46)45-21-17-20-30(45)36(53-12)27(7)37(47)41-29(40(50)51)22-28-18-15-14-16-19-28/h14-16,18-19,24-27,29-31,33-36H,13,17,20-23H2,1-12H3,(H,41,47)(H,42,48)(H,50,51)/t26-,27+,29-,30-,31+,33-,34-,35-,36+/m0/s1
InChIKey
LGNCNVVZCUVPOT-FUVGGWJZSA-N
Chemical Structure
2D Structure
2D structure of Auristatin F
CAS: 163768-50-1
CID: 67472795
Formula: C40H67N5O8
MW: 746.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight746.0
XLogP32.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count21
Exact Mass745.49896411
Monoisotopic Mass745.49896411
Topological Polar Surface Area158 Ų
Heavy Atom Count53
Formal Charge0
Complexity1190
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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