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Fmoc-PEG6-VCP-Eribulin

CAT: 0013-GTR19280657-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19280657-01Size:10 mg
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Description
Fmoc-PEG6-VCP-Eribulin is a derivative of Eribulin. Eribulin (E7389) is an anticancer agent targeting microtubules (microtubule) and is utilized in the study of metastatic breast cancer. It inhibits cancer cell proliferation by binding to tubulin and microtubules.
CAS Number
2841688-52-4
Smiles
C=C1C[C@@]2 (CC[C@@]34O[C@]5 ([C@@] (C3) (O[C@]6 ([C@@] (O4) ([C@@]7 ([C@@] (O[C@@]56[H]) (CC[C@@] (O7) (CC (=O) C[C@]8 ([C@@] (O[C@H] (C[C@@H] (CNC (OCC9=CC=C (NC ([C@@H] (NC ([C@@H] (NC (CCOCCOCCOCCOCCOCCOCCNC (OCC%10C=%11C (C=%12C%10=CC=CC%12) =CC=CC%11) =O) =O) [C@@H] (C) C) =O) CCCNC (N) =O) =O) C=C9) =O) O) [C@@H]8OC) (C[C@]%13 (O[C@@] (CC[C@@]1 (O2) [H]) (C[C@@H] (C) C%13=C) [H]) [H]) [H]) [H]) [H]) [H]) [H]) [H]) [H]) [H]) [H]) [H]
Molecular Formula
C89H125N7O25
Molecular Weight
1693
Notes
For research use only.

Chemical Information

9H-fluoren-9-ylmethyl N-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(2S)-2-hydroxy-3-[(1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-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-20-yl]propyl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CAS Number2841688-52-4
PubChem CID178421469
IUPAC Name9H-fluoren-9-ylmethyl N-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(2S)-2-hydroxy-3-[(1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-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-20-yl]propyl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
Molecular FormulaC89H125N7O25
Molecular Weight1693.0
XLogP3.9
Topological Polar Surface Area395
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count25
Rotatable Bond Count42
Heavy Atom Count121
Formal Charge0
Complexity3330
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](CNC(=O)OCC1=CC=C(C=C1)NC(=O)[C@H](CCCNC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)CCOCCOCCOCCOCCOCCOCCNC(=O)OCC1C2=CC=CC=C2C2=CC=CC=C12)O
InChI
InChI=1S/C89H125N7O25/c1-52(2)77(96-76(99)26-30-106-32-34-108-36-38-110-40-41-111-39-37-109-35-33-107-31-29-92-87(103)113-51-68-65-14-9-7-12-63(65)64-13-8-10-15-66(64)68)85(101)95-69(16-11-28-91-86(90)102)84(100)94-57-19-17-56(18-20-57)50-112-88(104)93-49-59(98)46-74-78(105-6)67-45-58(97)44-61-22-24-71-79(116-61)83-82-81(118-71)80-75(119-82)48-89(120-80,121-83)27-25-62-43-54(4)70(114-62)23-21-60-42-53(3)55(5)72(115-60)47-73(67)117-74/h7-10,12-15,17-20,52-53,59-62,67-75,77-83,98H,4-5,11,16,21-51H2,1-3,6H3,(H,92,103)(H,93,104)(H,94,100)(H,95,101)(H,96,99)(H3,90,91,102)/t53-,59+,60+,61-,62+,67+,69+,70+,71+,72-,73+,74-,75-,77+,78-,79+,80+,81+,82-,83+,89+/m1/s1
InChIKey
JIASQYLBIXZTMB-UDGFDOJJSA-N
Chemical Structure
2D Structure
2D structure of 9H-fluoren-9-ylmethyl N-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(2S)-2-hydroxy-3-[(1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-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-20-yl]propyl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CAS: 2841688-52-4
CID: 178421469
Formula: C89H125N7O25
MW: 1693.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1693.0
XLogP33.9
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count25
Rotatable Bond Count42
Exact Mass1691.87251250
Monoisotopic Mass1691.87251250
Topological Polar Surface Area395 Ų
Heavy Atom Count121
Formal Charge0
Complexity3330
Isotope Atom Count0
Defined Atom Stereocenter Count21
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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