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Molecule
Ixabepilone
CAS: 219989-84-1 · C27H42N2O5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 219989-84-1
- Molecular Formula
- C27H42N2O5S
- Molecular Mass
- 506.71 g/mol
Identifiers
CAS Registry Number
219989-84-1
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)=N1
InChI Key
FABUFPQFXZVHFB-PVYNADRNSA-N
InChI
InChI=1S/C27H42N2O5S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)29-23(31)13-21(30)26(5,6)25(33)17(3)24(15)32/h11,14-15,17,20-22,24,30,32H,8-10,12-13H2,1-7H3,(H,29,31)/b16-11+/t15-,17+,20-,21-,22-,24-,27+/m0/s1
Names and Synonyms
- Ixabepilone Common Name
- 17-Oxa-4-azabicyclo[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
- (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]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione Synonym
- BMS 247550 Synonym
- Azaepothilone B Synonym
- BMS 247550-1 Synonym
- Ixabepilone Synonym
- Ixempra Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 506.71 g/mol | CAS Common Chemistry |
| 506.7090000000003 g/mol | RDKit | |
| 506.709 g/mol | RDKit | |
| Canonical SMILES | O=C1NC(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/C27H42N2O5S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)29-23(31)13-21(30)26(5,6)25(33)17(3)24(15)32/h11,14-15,17,20-22,24,30,32H,8-10,12-13H2,1-7H3,(H,29,31)/b16-11+/t15-,17+,20-,21-,22-,24-,27+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FABUFPQFXZVHFB-PVYNADRNSA-N | CAS Common Chemistry |
| Name | Ixabepilone | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 115.54 Ų | RDKit |
| 111.71 Ų | chempirical lib | |
| LogP | 4.890820000000004 | RDKit |
| 4.8908 | RDKit | |
| Molar Refractivity | 139.8464 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7407 | RDKit |
| 0.81 | chempirical lib | |
| Exact Mass | 506.28144344399993 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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| 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 = 506.71 g/mol. Edit any field — others recompute live.
