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Mal-PEG2-VCP-Eribulin 1mg

CAT: 0628-A18555-1Size: 1 mgDry Ice: NoHazardous: No
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CAS Number
2130869-18-8

Chemical Information

Mal-PEG2-VCP-Eribulin
CAS Number2130869-18-8
PubChem CID138911392
IUPAC Name[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]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 FormulaC70H99N7O21
Molecular Weight1374.6
XLogP0.9
Topological Polar Surface Area357
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count21
Rotatable Bond Count27
Heavy Atom Count98
Formal Charge0
Complexity2880
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)CCOCCOCCN1C(=O)C=CC1=O)O
InChI
InChI=1S/C70H99N7O21/c1-37(2)59(76-56(80)20-24-88-26-27-89-25-23-77-57(81)17-18-58(77)82)67(84)75-49(8-7-22-72-68(71)85)66(83)74-42-11-9-41(10-12-42)36-90-69(86)73-35-44(79)32-54-60(87-6)48-31-43(78)30-46-14-16-51-61(93-46)65-64-63(95-51)62-55(96-64)34-70(97-62,98-65)21-19-47-29-39(4)50(91-47)15-13-45-28-38(3)40(5)52(92-45)33-53(48)94-54/h9-12,17-18,37-38,44-55,59-65,79H,4-5,7-8,13-16,19-36H2,1-3,6H3,(H,73,86)(H,74,83)(H,75,84)(H,76,80)(H3,71,72,85)/t38-,44+,45+,46-,47+,48+,49+,50+,51+,52-,53+,54-,55-,59+,60-,61+,62+,63+,64-,65+,70+/m1/s1
InChIKey
ODAGJGZILCZEBN-LHGNNKGASA-N
Chemical Structure
2D Structure
2D structure of Mal-PEG2-VCP-Eribulin
CAS: 2130869-18-8
CID: 138911392
Formula: C70H99N7O21
MW: 1374.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1374.6
XLogP30.9
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count21
Rotatable Bond Count27
Exact Mass1373.68940319
Monoisotopic Mass1373.68940319
Topological Polar Surface Area357 Ų
Heavy Atom Count98
Formal Charge0
Complexity2880
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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