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O-Me Eribulin

CAT: 0804-HY-159576Size: 1 EachDry Ice: NoHazardous: No
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Description
O-Me Eribulin is a derivative of Eribulin and is an ADC cytotoxin that can be used for ADC synthesis. O-Me Eribulin can inhibit the cell viability of SKBR3, MDA-MB-468, and A549 cells, with IC50 values of 0.2052, 0.1827, and 0.5151 nM, respectively. O-Me Eribulin can be used for tumor research[1].
CAS Number
2676196-81-7
Product Name Alternative
O-Me B1939; O-Me E7389; O-Me ER-086526
UNSPSC
12352203
Target
ADC Payload
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/o-me-eribulin.html
Smiles
C=C1C[C@@](CC[C@@]2(C[C@@]3([H])O4)O[C@]([C@](O[C@](C5)([H])CC6)([H])[C@@]6([H])O7)([H])[C@@]4([H])[C@]7([H])[C@@]3([H])O2)([H])O[C@@]1([H])CC[C@](C[C@@H](C)C8=C)([H])O[C@]8([H])C[C@@](O[C@H](C[C@H](OC)CN)[C@@H]9OC)([H])[C@]9([H])CC5=O
Molecular Formula
C41H61NO11
Molecular Weight
743.92
References & Citations
[1]Sun xing, et al. Drug conjugate of eribulin derivative. CN2022/107479. 2023-01-26.
Shipping Conditions
Room temperature
Scientific Category
ADC Related
Clinical Information
No Development Reported

Chemical Information

O-Me Eribulin
CAS Number2676196-81-7
PubChem CID172420084
IUPAC Name(1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-20-[(2S)-3-amino-2-methoxypropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one
Molecular FormulaC41H61NO11
Molecular Weight743.9
XLogP1.6
Topological Polar Surface Area135
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count12
Rotatable Bond Count5
Heavy Atom Count53
Formal Charge0
Complexity1400
SMILES
C[C@@H]1C[C@@H]2CC[C@H]3C(=C)C[C@@H](O3)CC[C@]45C[C@@H]6[C@H](O4)[C@H]7[C@@H](O6)[C@@H](O5)[C@@H]8[C@@H](O7)CC[C@@H](O8)CC(=O)C[C@H]9[C@H](C[C@H](C1=C)O2)O[C@@H]([C@@H]9OC)C[C@@H](CN)OC
InChI
InChI=1S/C41H61NO11/c1-20-12-24-6-8-29-21(2)13-26(46-29)10-11-41-18-34-37(52-41)38-39(51-34)40(53-41)36-30(50-38)9-7-25(48-36)14-23(43)15-28-32(17-31(47-24)22(20)3)49-33(35(28)45-5)16-27(19-42)44-4/h20,24-40H,2-3,6-19,42H2,1,4-5H3/t20-,24+,25-,26+,27+,28+,29+,30+,31-,32+,33-,34-,35-,36+,37+,38+,39-,40+,41+/m1/s1
InChIKey
DWAHEGQJQGQGSU-MZLQLVDZSA-N
Chemical Structure
2D Structure
2D structure of O-Me Eribulin
CAS: 2676196-81-7
CID: 172420084
Formula: C41H61NO11
MW: 743.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight743.9
XLogP31.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count12
Rotatable Bond Count5
Exact Mass743.42446176
Monoisotopic Mass743.42446176
Topological Polar Surface Area135 Ų
Heavy Atom Count53
Formal Charge0
Complexity1400
Isotope Atom Count0
Defined Atom Stereocenter Count19
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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