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Molecule
Epothilone A
CAS: 152044-53-6 · C26H39NO6S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 152044-53-6
- Molecular Formula
- C26H39NO6S
- Molecular Mass
- 493.67 g/mol
Identifiers
CAS Registry Number
152044-53-6
SMILES
C/C(=Cc1csc(C)n1)[C@@H]1C[C@@H]2O[C@@H]2CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1
InChI Key
HESCAJZNRMSMJG-KKQRBIROSA-N
InChI
InChI=1S/C26H39NO6S/c1-14-8-7-9-19-21(32-19)11-20(15(2)10-18-13-34-17(4)27-18)33-23(29)12-22(28)26(5,6)25(31)16(3)24(14)30/h10,13-14,16,19-22,24,28,30H,7-9,11-12H2,1-6H3/b15-10+/t14-,16+,19+,20-,21-,22-,24-/m0/s1
Names and Synonyms
- Epothilone A Synonym
- 4,17-Dioxabicyclo[14.1.0]heptadecane-5,9-dione, 7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(1E)-1-methyl-2-(2-methyl-4-thiazolyl)ethenyl]-, (1S,3S,7S,10R,11S,12S,16R)- Synonym
- 4,17-Dioxabicyclo[14.1.0]heptadecane-5,9-dione, 7,11-dihydroxy-8,8,10,12-tetramethyl-3-[1-methyl-2-(2-methyl-4-thiazolyl)ethenyl]-, [1R*,3R*(E),7R*,10S*,11R*,12R*,16S*]- Synonym
- (1S,3S,7S,10R,11S,12S,16R)-7,11-Dihydroxy-8,8,10,12-tetramethyl-3-[(1E)-1-methyl-2-(2-methyl-4-thiazolyl)ethenyl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione Synonym
- Epothilone A Synonym
- (-)-Epothilone A Synonym
- Epo A Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 493.67 g/mol | CAS Common Chemistry |
| 493.6660000000003 g/mol | RDKit | |
| 493.666 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(C(=CC=2N=C(SC2)C)C)CC3OC3CCCC(C)C(O)C(C(=O)C(C)(C)C(O)C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C26H39NO6S/c1-14-8-7-9-19-21(32-19)11-20(15(2)10-18-13-34-17(4)27-18)33-23(29)12-22(28)26(5,6)25(31)16(3)24(14)30/h10,13-14,16,19-22,24,28,30H,7-9,11-12H2,1-6H3/b15-10+/t14-,16+,19+,20-,21-,22-,24-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HESCAJZNRMSMJG-KKQRBIROSA-N | CAS Common Chemistry |
| Melting Point | 95 °C @ Solvent: Ethyl acetate, Hexane | CAS Common Chemistry |
| Name | Epothilone A | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 109.25000000000001 Ų | RDKit |
| 109.25 Ų | RDKit | |
| 105.42 Ų | chempirical lib | |
| LogP | 4.087420000000003 | RDKit |
| 4.0874 | RDKit | |
| Molar Refractivity | 131.25760000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7308 | RDKit |
| 0.8 | chempirical lib | |
| Exact Mass | 493.2498089679999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 493.67 g/mol. Edit any field — others recompute live.
