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GGFG-Eribulin

CAT: 0607-BA2682-1Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0607-BA2682-1Size:1 mg
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CAS Number
2841688-66-0
Form
A solid
Molecular Formula
C55H77N5O15
Molecular Weight
1048.22
Shipping Conditions
Blue ice
Storage Conditions
-20°C, protect from light.

Chemical Information

GGFG-Eribulin
CAS Number2841688-66-0
PubChem CID168679825
IUPAC Name(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-N-[2-[[(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]amino]-2-oxoethyl]-3-phenylpropanamide
Molecular FormulaC55H77N5O15
Molecular Weight1048.2
XLogP0.5
Topological Polar Surface Area263
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count16
Rotatable Bond Count14
Heavy Atom Count75
Formal Charge0
Complexity2110
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)CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CN)O
InChI
InChI=1S/C55H77N5O15/c1-28-16-34-10-12-39-29(2)17-36(68-39)14-15-55-23-44-50(74-55)51-52(73-44)53(75-55)49-40(72-51)13-11-35(70-49)19-32(61)20-37-42(22-41(69-34)30(28)3)71-43(48(37)67-4)21-33(62)25-57-46(64)26-59-54(66)38(18-31-8-6-5-7-9-31)60-47(65)27-58-45(63)24-56/h5-9,28,33-44,48-53,62H,2-3,10-27,56H2,1,4H3,(H,57,64)(H,58,63)(H,59,66)(H,60,65)/t28-,33+,34+,35-,36+,37+,38+,39+,40+,41-,42+,43-,44-,48-,49+,50+,51+,52-,53+,55+/m1/s1
InChIKey
BFAHLLXWIZBBST-KOXGGNCWSA-N
Chemical Structure
2D Structure
2D structure of GGFG-Eribulin
CAS: 2841688-66-0
CID: 168679825
Formula: C55H77N5O15
MW: 1048.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1048.2
XLogP30.5
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count16
Rotatable Bond Count14
Exact Mass1047.54161677
Monoisotopic Mass1047.54161677
Topological Polar Surface Area263 Ų
Heavy Atom Count75
Formal Charge0
Complexity2110
Isotope Atom Count0
Defined Atom Stereocenter Count20
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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