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Ixabepilone
CAS: 219989-84-1 | C27H42N2O5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
219989-84-1
Molecular Formula:
C27H42N2O5S
Molecular Mass:
506.71 g/mol
Names and Synonyms:
Ixabepilone
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)-
(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
BMS 247550
Azaepothilone B
BMS 247550-1
Ixabepilone
Ixempra
Identifiers:
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:
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 506.71 g/mol | CAS Common Chemistry |
| 506.7090000000003 g/mol | RDKit | |
| 506.28144344399993 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 |
| LogP | 4.890820000000004 | RDKit |
| Molar Refractivity | 139.8464 | RDKit |
