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Chemical structure of DM1-SMe

GC18254

DM1-SMe

Also known as [(1S,2R,3S,5S,6S,16Z,18Z,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl-[3-(methyldisulfanyl)propanoyl]amino]propanoate

DM1-SMe is an analog of mertansine with a thiomethane cap attached to the sulfhydryl group

ChemicalCAS138148-68-2MW784.4FormulaC36H50ClN3O10S2
CAS number
138148-68-2
Molecular weight
784.4
Formula
C36H50ClN3O10S2
Solubility
DMF： 16 mg/ml,DMF：PBS (pH 7·2) (1：5)： 0·16 mg/ml,DMSO： 12 mg/ml
InChIKey
ZLUUPZXOPGORNG-UDXCHANISA-N
Catalogue number
GC18254
Brand
GLPBIO
Computed properties PubChem CID 131873213 · XLogP 2.6 · TPSA 207 Ų · H-bond donors 2
XLogP
2.6
TPSA
207 Ų
H-bond donors
2
H-bond acceptors
12
Rotatable bonds
10
Heavy atoms
52

SMILES C[C@@H]1[C@@H]2C[C@]([C@@H](/C=C\C=C(/CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)C[C@@H]([C@]4([C@H]1O4)C)OC(=O)[C@H](C)N(C)C(=O)CCSSC)C)\C)OC)(NC(=O)O2)O

Computed descriptors from PubChem (CID 131873213), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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