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Epothilone D
CAS: 189453-10-9 | C27H41NO5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
189453-10-9
Molecular Formula:
C27H41NO5S
Molecular Mass:
491.69 g/mol
Names and Synonyms:
Epothilone D
Oxacyclohexadec-13-ene-2,6-dione, 4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(1E)-1-methyl-2-(2-methyl-4-thiazolyl)ethenyl]-, (4S,7R,8S,9S,13Z,16S)-
Oxacyclohexadec-13-ene-2,6-dione, 4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[1-methyl-2-(2-methyl-4-thiazolyl)ethenyl]-, [4S-[4R*,7S*,8R*,9R*,13Z,16R*(E)]]-
(4S,7R,8S,9S,13Z,16S)-4,8-Dihydroxy-5,5,7,9,13-pentamethyl-16-[(1E)-1-methyl-2-(2-methyl-4-thiazolyl)ethenyl]oxacyclohexadec-13-ene-2,6-dione
Desoxyepothilone B
Epothilone D
(-)-Desoxyepothilone B
NSC 703147
12,13-Deoxyepothilone B
12,13-Desoxyepothilone B
(-)-Epothilone D
KOS 862
Epo D
Identifiers:
SMILES:
C/C1=C/C[C@@H](/C(C)=C/c2csc(C)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC1
InChI:
InChI=1S/C27H41NO5S/c1-16-9-8-10-17(2)25(31)19(4)26(32)27(6,7)23(29)14-24(30)33-22(12-11-16)18(3)13-21-15-34-20(5)28-21/h11,13,15,17,19,22-23,25,29,31H,8-10,12,14H2,1-7H3/b16-11-,18-13+/t17-,19+,22-,23-,25-/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 | 491.69 g/mol | CAS Common Chemistry |
| 491.69400000000036 g/mol | RDKit | |
| 491.27054441199994 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(C(=CC=2N=C(SC2)C)C)CC=C(C)CCCC(C)C(O)C(C(=O)C(C)(C)C(O)C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C27H41NO5S/c1-16-9-8-10-17(2)25(31)19(4)26(32)27(6,7)23(29)14-24(30)33-22(12-11-16)18(3)13-21-15-34-20(5)28-21/h11,13,15,17,19,22-23,25,29,31H,8-10,12,14H2,1-7H3/b16-11-,18-13+/t17-,19+,22-,23-,25-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XOZIUKBZLSUILX-GIQCAXHBSA-N | CAS Common Chemistry |
| Name | Epothilone D | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 96.72000000000001 Ų | RDKit |
| LogP | 5.2663200000000066 | RDKit |
| Molar Refractivity | 136.35359999999997 | RDKit |
