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Molecule
Eribulin Mesylate
CAS: 441045-17-6 · C41H63NO14S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 441045-17-6
- Molecular Formula
- C41H63NO14S
- Molecular Mass
- 826.02 g/mol
Identifiers
CAS Registry Number
441045-17-6
SMILES
C=C1C[C@@H]2CC[C@@]34C[C@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)C[C@@H]3[C@@H](OC)[C@@H](C[C@H](O)CN)O[C@H]3C[C@H]3O[C@@H](CC[C@@H]1O2)C[C@@H](C)C3=C.CS(=O)(=O)O
InChI Key
QAMYWGZHLCQOOJ-WRNBYXCMSA-N
InChI
InChI=1S/C40H59NO11.CH4O3S/c1-19-11-24-5-7-28-20(2)12-26(45-28)9-10-40-17-33-36(51-40)37-38(50-33)39(52-40)35-29(49-37)8-6-25(47-35)13-22(42)14-27-31(16-30(46-24)21(19)3)48-32(34(27)44-4)15-23(43)18-41;1-5(2,3)4/h19,23-39,43H,2-3,5-18,41H2,1,4H3;1H3,(H,2,3,4)/t19-,23+,24+,25-,26+,27+,28+,29+,30-,31+,32-,33-,34-,35+,36+,37+,38-,39+,40+;/m1./s1
Names and Synonyms
- Eribulin Mesylate Synonym
- 11,15:18,21:24,28-Triepoxy-7,9-ethano-12,15-methano-9H,15H-furo[3,2-i]furo[2′,3′:5,6]pyrano[4,3-b][1,4]dioxacyclopentacosin-5(4H)-one, 2-[(2S)-3-amino-2-hydroxypropyl]hexacosahydro-3-methoxy-26-methyl-20,27-bis(methylene)-, (2R,3R,3aS,7R,8aS,9S,10aR,11S,12R,13aR,13bS,15S,18S,21S,24S,26R,28R,29aS)-, methanesulfonate (1:1) Synonym
- 11,15:18,21:24,28-Triepoxy-7,9-ethano-12,15-methano-9H,15H-furo[3,2-i]furo[2′,3′:5,6]pyrano[4,3-b][1,4]dioxacyclopentacosin-5(4H)-one, 2-[(2S)-3-amino-2-hydroxypropyl]hexacosahydro-3-methoxy-26-methyl-20,27-bis(methylene)-, (2R,3R,3aS,7R,8aS,9S,10aR,11S,12R,13aR,13bS,15S,18S,21S,24S,26R,28R,29aS)-, methanesulfonate (salt) Synonym
- Eribulin mesylate Synonym
- E 7389 methanesulfonate Synonym
- Halaven Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 826.02 g/mol | CAS Common Chemistry |
| 826.015 g/mol | RDKit | |
| 826.008 g/mol | chempirical lib | |
| Canonical SMILES | O=C1CC2OC3C(OC4C5OC6CC(OC64)(OC35)CCC7OC(C(=C)C7)CCC8OC(C(=C)C(C)C8)CC9OC(CC(O)CN)C(OC)C9C1)CC2.O=S(=O)(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C40H59NO11.CH4O3S/c1-19-11-24-5-7-28-20(2)12-26(45-28)9-10-40-17-33-36(51-40)37-38(50-33)39(52-40)35-29(49-37)8-6-25(47-35)13-22(42)14-27-31(16-30(46-24)21(19)3)48-32(34(27)44-4)15-23(43)18-41;1-5(2,3)4/h19,23-39,43H,2-3,5-18,41H2,1,4H3;1H3,(H,2,3,4)/t19-,23+,24+,25-,26+,27+,28+,29+,30-,31+,32-,33-,34-,35+,36+,37+,38-,39+,40+;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QAMYWGZHLCQOOJ-WRNBYXCMSA-N | CAS Common Chemistry |
| Name | Eribulin mesylate | CAS Common Chemistry |
| Heavy Atom Count | 57 | RDKit |
| Hydrogen Bond Acceptors | 14 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 200.75999999999996 Ų | RDKit |
| 200.76 Ų | RDKit | |
| LogP | 2.9420000000000055 | RDKit |
| 2.942 | RDKit | |
| Molar Refractivity | 203.73579999999933 cm³/mol | RDKit |
| Ring Count | 10 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.878 | RDKit |
| 0.88 | chempirical lib | |
| Exact Mass | 825.396926696 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 826.02 g/mol. Edit any field — others recompute live.
