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Molecule
Epothilone B
CAS: 152044-54-7 · C27H41NO6S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 152044-54-7
- Molecular Formula
- C27H41NO6S
- Molecular Mass
- 507.69 g/mol
Identifiers
CAS Registry Number
152044-54-7
SMILES
C/C(=Cc1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1
InChI Key
QXRSDHAAWVKZLJ-PVYNADRNSA-N
InChI
InChI=1S/C27H41NO6S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)33-23(30)13-21(29)26(5,6)25(32)17(3)24(15)31/h11,14-15,17,20-22,24,29,31H,8-10,12-13H2,1-7H3/b16-11+/t15-,17+,20-,21-,22-,24-,27+/m0/s1
Names and Synonyms
- Epothilone B Synonym
- 4,17-Dioxabicyclo[14.1.0]heptadecane-5,9-dione, 7,11-dihydroxy-8,8,10,12,16-pentamethyl-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-8,8,10,12,16-pentamethyl-3-[1-methyl-2-(2-methyl-4-thiazolyl)ethenyl]-, [1S-[1R*,3R*(E),7R*,10S*,11R*,12R*,16S*]]- Synonym
- (1S,3S,7S,10R,11S,12S,16R)-7,11-Dihydroxy-8,8,10,12,16-pentamethyl-3-[(1E)-1-methyl-2-(2-methyl-4-thiazolyl)ethenyl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione Synonym
- Epothilone B Synonym
- (-)-Epothilone B Synonym
- EPO 906 Synonym
- Patupilone Synonym
- EPO 906A Synonym
- Epo B Synonym
- (1S,3S,7S,10R,11S,12S,16R)-7,11-Dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methylthiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 507.69 g/mol | CAS Common Chemistry |
| 507.6930000000003 g/mol | RDKit | |
| 507.693 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(C(=CC=2N=C(SC2)C)C)CC3OC3(C)CCCC(C)C(O)C(C(=O)C(C)(C)C(O)C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C27H41NO6S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)33-23(30)13-21(29)26(5,6)25(32)17(3)24(15)31/h11,14-15,17,20-22,24,29,31H,8-10,12-13H2,1-7H3/b16-11+/t15-,17+,20-,21-,22-,24-,27+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QXRSDHAAWVKZLJ-PVYNADRNSA-N | CAS Common Chemistry |
| Melting Point | 117-118 °C | CAS Common Chemistry |
| Name | Epothilone B | CAS Common Chemistry |
| Heavy Atom Count | 35 | 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 | 4.477520000000005 | RDKit |
| 4.4775 | RDKit | |
| Molar Refractivity | 135.87460000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7407 | RDKit |
| 0.81 | chempirical lib | |
| Exact Mass | 507.2654590319999 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 |
|---|
200 ppm
180
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20
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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 = 507.69 g/mol. Edit any field — others recompute live.
