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Monomethyl auristatin E intermediate-17

CAT: 0931-T208363-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T208363-01Size:10 mg
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CAS Number
2382378-57-4
Target
Microtubule Associated
Related Pathways
Cytoskeletal Signaling
Bioactivity
MonomethylauristatinE intermediate-17 is an intermediate compound used in the synthesis of MonomethylauristatinE. MonomethylauristatinE (MMAE) functions as a microtubule/tubulin inhibitor with anticancer properties. It is widely utilized as the cytotoxic component in antibody-drug conjugates (ADCs) .
Smiles
[C@@H](OS(=O)(=O)C1=CC=C(C)C=C1)([C@H](C(OCC2=CC=CC=C2)=O)C)[C@]3(N(C(OC(C)(C)C)=O)CCC3)[H]
Molecular Formula
C27H35NO7S
Molecular Weight
517.63
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Monomethyl auristatin E intermediate-17
CAS Number2382378-57-4
PubChem CID124297891
IUPAC Nametert-butyl (2S)-2-[(1R,2R)-2-methyl-1-(4-methylphenyl)sulfonyloxy-3-oxo-3-phenylmethoxypropyl]pyrrolidine-1-carboxylate
Molecular FormulaC27H35NO7S
Molecular Weight517.6
XLogP5
Topological Polar Surface Area108
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count11
Heavy Atom Count36
Formal Charge0
Complexity833
SMILES
CC1=CC=C(C=C1)S(=O)(=O)O[C@@H]([C@@H]2CCCN2C(=O)OC(C)(C)C)[C@@H](C)C(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C27H35NO7S/c1-19-13-15-22(16-14-19)36(31,32)35-24(20(2)25(29)33-18-21-10-7-6-8-11-21)23-12-9-17-28(23)26(30)34-27(3,4)5/h6-8,10-11,13-16,20,23-24H,9,12,17-18H2,1-5H3/t20-,23+,24-/m1/s1
InChIKey
HZLKMLDSYIJZET-FGCOXFRFSA-N
Chemical Structure
2D Structure
2D structure of Monomethyl auristatin E intermediate-17
CAS: 2382378-57-4
CID: 124297891
Formula: C27H35NO7S
MW: 517.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight517.6
XLogP35
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count11
Exact Mass517.21342363
Monoisotopic Mass517.21342363
Topological Polar Surface Area108 Ų
Heavy Atom Count36
Formal Charge0
Complexity833
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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