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VCP-Eribulin 1mg

CAT: 0628-A18552-1Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0628-A18552-1Size:1 mg
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CAS Number
2130869-17-7

Chemical Information

VCP-Eribulin
CAS Number2130869-17-7
PubChem CID138911393
IUPAC Name[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(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]carbamate
Molecular FormulaC59H86N6O16
Molecular Weight1135.3
XLogP1.7
Topological Polar Surface Area298
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count17
Rotatable Bond Count17
Heavy Atom Count81
Formal Charge0
Complexity2270
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)N)O
InChI
InChI=1S/C59H86N6O16/c1-29(2)48(60)56(69)65-41(8-7-19-62-57(61)70)55(68)64-34-11-9-33(10-12-34)28-73-58(71)63-27-36(67)24-46-49(72-6)40-23-35(66)22-38-14-16-43-50(76-38)54-53-52(78-43)51-47(79-53)26-59(80-51,81-54)18-17-39-21-31(4)42(74-39)15-13-37-20-30(3)32(5)44(75-37)25-45(40)77-46/h9-12,29-30,36-54,67H,4-5,7-8,13-28,60H2,1-3,6H3,(H,63,71)(H,64,68)(H,65,69)(H3,61,62,70)/t30-,36+,37+,38-,39+,40+,41+,42+,43+,44-,45+,46-,47-,48+,49-,50+,51+,52+,53-,54+,59+/m1/s1
InChIKey
XCLFUZYIXJRPRL-BGSXXLFGSA-N
Chemical Structure
2D Structure
2D structure of VCP-Eribulin
CAS: 2130869-17-7
CID: 138911393
Formula: C59H86N6O16
MW: 1135.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1135.3
XLogP31.7
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count17
Rotatable Bond Count17
Exact Mass1134.61003068
Monoisotopic Mass1134.61003068
Topological Polar Surface Area298 Ų
Heavy Atom Count81
Formal Charge0
Complexity2270
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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