Back to Search
Molecule
Withaferin A
CAS: 5119-48-2 · C28H38O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5119-48-2
- Molecular Formula
- C28H38O6
- Molecular Mass
- 470.61 g/mol
Identifiers
CAS Registry Number
5119-48-2
SMILES
CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1
InChI Key
DBRXOUCRJQVYJQ-CKNDUULBSA-N
InChI
InChI=1S/C28H38O6/c1-14-11-21(33-25(32)17(14)13-29)15(2)18-5-6-19-16-12-24-28(34-24)23(31)8-7-22(30)27(28,4)20(16)9-10-26(18,19)3/h7-8,15-16,18-21,23-24,29,31H,5-6,9-13H2,1-4H3/t15-,16-,18+,19-,20-,21+,23-,24+,26+,27-,28+/m0/s1
Names and Synonyms
- Withaferin A Common Name
- Ergosta-2,24-dien-26-oic acid, 5,6-epoxy-4,22,27-trihydroxy-1-oxo-, δ-lactone, (4β,5β,6β,22R)- Synonym
- 5β-Ergosta-2,24-dien-26-oic acid, 5,6β-epoxy-4β,22,27-trihydroxy-1-oxo-, δ-lactone, (20S,22R)- Synonym
- 5,6-Epoxy-5H-cyclopenta[a]phenanthrene, ergosta-2,24-dien-26-oic acid deriv. Synonym
- Withaferine Synonym
- Withaferine A Synonym
- NSC 101088 Synonym
- NSC 273757 Synonym
- Withaferin A Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 470.61 g/mol | CAS Common Chemistry |
| 470.6060000000003 g/mol | RDKit | |
| 470.606 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Withaferin_A | CAS Common Chemistry |
| Canonical SMILES | O=C1OC(CC(=C1CO)C)C(C)C2CCC3C4CC5OC65C(O)C=CC(=O)C6(C)C4CCC23C | CAS Common Chemistry |
| InChI | InChI=1S/C28H38O6/c1-14-11-21(33-25(32)17(14)13-29)15(2)18-5-6-19-16-12-24-28(34-24)23(31)8-7-22(30)27(28,4)20(16)9-10-26(18,19)3/h7-8,15-16,18-21,23-24,29,31H,5-6,9-13H2,1-4H3/t15-,16-,18+,19-,20-,21+,23-,24+,26+,27-,28+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DBRXOUCRJQVYJQ-CKNDUULBSA-N | CAS Common Chemistry |
| Melting Point | 230-232 °C | CAS Common Chemistry |
| Name | Withaferin A | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 96.36000000000001 Ų | RDKit |
| 96.36 Ų | RDKit | |
| 93.06 Ų | chempirical lib | |
| LogP | 3.3529000000000018 | RDKit |
| 3.3529 | RDKit | |
| Molar Refractivity | 124.46360000000007 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7857 | RDKit |
| 0.79 | chempirical lib | |
| Exact Mass | 470.26683893599994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 470.61 g/mol. Edit any field — others recompute live.
