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Molecule
Ergosterol
CAS: 57-87-4 · C28H44O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 57-87-4
- Molecular Formula
- C28H44O
- Molecular Mass
- 396.66 g/mol
Identifiers
CAS Registry Number
57-87-4
SMILES
CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChI Key
DNVPQKQSNYMLRS-APGDWVJJSA-N
InChI
InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,26-,27-,28+/m0/s1
Names and Synonyms
- Ergosterol Synonym
- Ergosta-5,7,22-trien-3-ol, (3β,22E)- Synonym
- Ergosterol Synonym
- (3β,22E)-Ergosta-5,7,22-trien-3-ol Synonym
- Ergosterin Synonym
- Provitamin D2 Synonym
- Provitamin D Synonym
- 24-Methylcholesta-5,7,22-trien-3β-ol Synonym
- 24R-Methylcholesta-5,7,22E-trien-3β-ol Synonym
- 24α-Methyl-22E-dehydrocholesterol Synonym
- (24R)-Ergosta-5,7,22-trien-3β-ol Synonym
- (22E,24R)-Ergosta-5,7,22-trien-3β-ol Synonym
- 3β-Hydroxyergosta-5,7,22-triene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 396.66 g/mol | CAS Common Chemistry |
| 396.6590000000002 g/mol | RDKit | |
| 396.659 g/mol | RDKit | |
| Density | 1.04 g/cm³ | CAS Common Chemistry |
| 1.04 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Ergosterol | CAS Common Chemistry |
| Canonical SMILES | OC1CC2=CC=C3C(CCC4(C)C3CCC4C(C=CC(C)C(C)C)C)C2(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,26-,27-,28+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DNVPQKQSNYMLRS-APGDWVJJSA-N | CAS Common Chemistry |
| Melting Point | 170 °C | CAS Common Chemistry |
| Name | Ergosterol | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 7.330800000000009 | RDKit |
| 7.3308 | RDKit | |
| Molar Refractivity | 123.48180000000006 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7857 | RDKit |
| 0.79 | chempirical lib | |
| Exact Mass | 396.339216028 g/mol | RDKit |
| Boiling Point | 250 °C @ 0.01 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
External Resources
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MW = 396.66 g/mol; density = 1.040 g/mL. Edit any field — others recompute live.
