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DM1-MCC

CAT: 0931-T24007-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T24007-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1228105-53-0
Target
Others, Drug-Linker Conjugates for ADC
Related Pathways
Others, Antibody-drug Conjugate/ADC Related
Purity
0.98
Bioactivity
DM1-MCC (MCC-DM1) is an anticancer drug DM1 with an MCC linker.
Smiles
C[C@@H]1[C@@H]2C[C@](NC(O2)=O)(O)[C@H](OC)C=CC=C(C)CC3=CC(N(C)C(C[C@H](OC([C@@H](N(C(CCSC4CC(N(CC5CCC(C(O)=O)CC5)C4=O)=O)=O)C)C)=O)[C@@]6(C)[C@@H]1O6)=O)=C(Cl)C(OC)=C3
Molecular Formula
C47H63ClN4O14S
Molecular Weight
975.54
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

CID 131637870
CAS Number1228105-53-0
PubChem CID131637870
IUPAC Name4-[[3-[3-[[(2S)-1-[[(1S,2R,3R,5S,6S,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]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid
Molecular FormulaC47H63ClN4O14S
Molecular Weight975.5
XLogP2.6
Topological Polar Surface Area256
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count15
Rotatable Bond Count13
Heavy Atom Count67
Formal Charge0
Complexity1950
SMILES
C[C@@H]1[C@@H]2C[C@]([C@@H](C=CC=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)CCSC5CC(=O)N(C5=O)CC6CCC(CC6)C(=O)O)C)C)OC)(NC(=O)O2)O
InChI
InChI=1S/C47H63ClN4O14S/c1-25-10-9-11-35(63-8)47(61)23-33(64-45(60)49-47)26(2)41-46(4,66-41)36(22-38(54)51(6)31-19-29(18-25)20-32(62-7)40(31)48)65-44(59)27(3)50(5)37(53)16-17-67-34-21-39(55)52(42(34)56)24-28-12-14-30(15-13-28)43(57)58/h9-11,19-20,26-28,30,33-36,41,61H,12-18,21-24H2,1-8H3,(H,49,60)(H,57,58)/t26-,27+,28?,30?,33+,34?,35-,36+,41-,46+,47+/m1/s1
InChIKey
RUQUNWQAIDSPKO-QKJXIHRLSA-N
Chemical Structure
2D Structure
2D structure of CID 131637870
CAS: 1228105-53-0
CID: 131637870
Formula: C47H63ClN4O14S
MW: 975.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data

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