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Molecule
Epothilone D
CAS: 189453-10-9 · C27H41NO5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 189453-10-9
- Molecular Formula
- C27H41NO5S
- Molecular Mass
- 491.69 g/mol
Identifiers
CAS Registry Number
189453-10-9
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 Key
XOZIUKBZLSUILX-GIQCAXHBSA-N
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
Names and Synonyms
- Epothilone D Common Name
- 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)- Synonym
- 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)]]- Synonym
- (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 Synonym
- Desoxyepothilone B Synonym
- Epothilone D Synonym
- (-)-Desoxyepothilone B Synonym
- NSC 703147 Synonym
- 12,13-Deoxyepothilone B Synonym
- 12,13-Desoxyepothilone B Synonym
- (-)-Epothilone D Synonym
- KOS 862 Synonym
- Epo D Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 491.69 g/mol | CAS Common Chemistry |
| 491.69400000000036 g/mol | RDKit | |
| 491.694 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 |
| 96.72 Ų | RDKit | |
| 96.19 Ų | chempirical lib | |
| LogP | 5.2663200000000066 | RDKit |
| 5.2663 | RDKit | |
| Molar Refractivity | 136.35359999999997 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.73 | chempirical lib | |
| Exact Mass | 491.27054441199994 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 = 491.69 g/mol. Edit any field — others recompute live.
