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(1R) -Deruxtecan

CAT: 0804-HY-13631O-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-13631O-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
(1R) -Deruxtecan is a drug-linker conjugates for ADC[1].
CAS Number
2270986-87-1
UNSPSC
12352005
Target
Drug-Linker Conjugates for ADC
Type
Reference compound
Related Pathways
Antibody-drug Conjugate/ADC Related
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/1r-deruxtecan.html
Purity
99.32
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
CC[C@]1(C(OCC2=C1C=C3C4=C(C5=C6C(C=C(C(C)=C6CC[C@H]5NC(COCNC(CNC([C@@H](NC(CNC(CNC(CCCCCN7C(C=CC7=O)=O)=O)=O)=O)CC8=CC=CC=C8)=O)=O)=O)F)=N4)CN3C2=O)=O)O
Molecular Formula
C52H56FN9O13
Molecular Weight
1034.05
References & Citations
[1]Zhu Yi, et al. Camptothecin-antibody conjugate , its pharmaceutical acceptable salts and application thereof in treating tumor, autoimmune disease or infectious disease. China, CN109106951 A 2019-01-01
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, sealed storage, away from moisture and light)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

(1R)-Deruxtecan
CAS Number2270986-87-1
PubChem CID169450545
IUPAC Name6-(2,5-dioxopyrrol-1-yl)-N-[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23R)-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+/m1/s1
InChIKey
WXNSCLIZKHLNSG-WAJAXPBZSA-N
Chemical Structure
2D Structure
2D structure of (1R)-Deruxtecan
CAS: 2270986-87-1
CID: 169450545
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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