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Deruxtecan

CAT: 0931-T15098-05Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T15098-05Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1599440-13-7
Target
Drug-Linker Conjugates for ADC
Related Pathways
Antibody-drug Conjugate/ADC Related
Purity
0.9992
Bioactivity
Deruxtecan is an ADC drug-linker conjugate composed of a derivative of DX-8951 (DXd) and a maleimide-GGFG peptide linker used in the synthesis of DS-8201 and U3-1402.
Smiles
CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4cc(F)c(C)c5CC[C@H](NC(=O)COCNC(=O)CNC(=O)[C@H](Cc6ccccc6)NC(=O)CNC(=O)CNC(=O)CCCCCN6C(=O)C=CC6=O)c(c3Cn1c2=O)c45
Molecular Formula
C52H56FN9O13
Molecular Weight
1034.05
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Deruxtecan pyrrole-2,5-dione
CAS Number1599440-13-7
PubChem CID118305111
IUPAC Name6-(2,5-dioxopyrrol-1-yl)-N-[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide
Molecular FormulaC52H56FN9O13
Molecular Weight1034.1
XLogP-0.4
Topological Polar Surface Area301
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count15
Rotatable Bond Count22
Heavy Atom Count75
Formal Charge0
Complexity2360
SMILES
CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C5[C@H](CCC6=C5C(=CC(=C6C)F)N=C4C3=C2)NC(=O)COCNC(=O)CNC(=O)[C@H](CC7=CC=CC=C7)NC(=O)CNC(=O)CNC(=O)CCCCCN8C(=O)C=CC8=O)O
InChI
InChI=1S/C52H56FN9O13/c1-3-52(73)33-19-38-48-31(24-62(38)50(71)32(33)25-75-51(52)72)47-35(14-13-30-28(2)34(53)20-36(60-48)46(30)47)58-43(67)26-74-27-57-41(65)22-56-49(70)37(18-29-10-6-4-7-11-29)59-42(66)23-55-40(64)21-54-39(63)12-8-5-9-17-61-44(68)15-16-45(61)69/h4,6-7,10-11,15-16,19-20,35,37,73H,3,5,8-9,12-14,17-18,21-27H2,1-2H3,(H,54,63)(H,55,64)(H,56,70)(H,57,65)(H,58,67)(H,59,66)/t35-,37-,52-/m0/s1
InChIKey
WXNSCLIZKHLNSG-MCZRLCSDSA-N
Chemical Structure
2D Structure
2D structure of Deruxtecan pyrrole-2,5-dione
CAS: 1599440-13-7
CID: 118305111
Formula: C52H56FN9O13
MW: 1034.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1034.1
XLogP3-0.4
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count15
Rotatable Bond Count22
Exact Mass1033.39816104
Monoisotopic Mass1033.39816104
Topological Polar Surface Area301 Ų
Heavy Atom Count75
Formal Charge0
Complexity2360
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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