Back to Search
Molecule
Hypericin
CAS: 548-04-9 · C30H16O8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 548-04-9
- Molecular Formula
- C30H16O8
- Molecular Mass
- 504.45 g/mol
Identifiers
CAS Registry Number
548-04-9
SMILES
Cc1cc(O)c2c(=O)c3c(O)cc(O)c4c5c(O)cc(O)c6c(=O)c7c(O)cc(C)c8c1c2c(c34)c(c78)c65
InChI Key
BTXNYTINYBABQR-UHFFFAOYSA-N
InChI
InChI=1S/C30H16O8/c1-7-3-9(31)19-23-15(7)16-8(2)4-10(32)20-24(16)28-26-18(12(34)6-14(36)22(26)30(20)38)17-11(33)5-13(35)21(29(19)37)25(17)27(23)28/h3-6,31-36H,1-2H3
Names and Synonyms
- Hypericin Common Name
- Phenanthro[1,10,9,8-opqra]perylene-7,14-dione, 1,3,4,6,8,13-hexahydroxy-10,11-dimethyl-, stereoisomer Synonym
- stereoisomer of 1,3,4,6,8,13-Hexahydroxy-10,11-dimethylphenanthro[1,10,9,8-opqra]perylene-7,14-dione Synonym
- Cyclosan Synonym
- Cyclo-Werol Synonym
- Hypericin Synonym
- Hypericum red Synonym
- 1,3,4,6,8,13-Hexahydroxy-10,11-dimethylphenanthro[1,10,9,8-opqra]perylene-7,14-dione P-conformer Synonym
- NSC 407313 Synonym
- Hyperflav Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 504.45 g/mol | CAS Common Chemistry |
| 504.4500000000004 g/mol | RDKit | |
| 506.466 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Hypericin | CAS Common Chemistry |
| Canonical SMILES | O=C1C2=C(O)C=C(O)C=3C=4C(O)=CC(O)=C5C(=O)C6=C(O)C=C(C7=C6C(C54)=C(C23)C8=C1C(O)=CC(=C87)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C30H16O8/c1-7-3-9(31)19-23-15(7)16-8(2)4-10(32)20-24(16)28-26-18(12(34)6-14(36)22(26)30(20)38)17-11(33)5-13(35)21(29(19)37)25(17)27(23)28/h3-6,31-36H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BTXNYTINYBABQR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Hypericin | CAS Common Chemistry |
| Heavy Atom Count | 38 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 8 | RDKit |
| Topological Polar Surface Area | 155.52 Ų | RDKit |
| LogP | 5.081040000000003 | RDKit |
| 5.081 | RDKit | |
| Molar Refractivity | 145.7308 cm³/mol | RDKit |
| Ring Count | 8 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0667 | RDKit |
| Exact Mass | 504.08451747199996 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 = 504.45 g/mol. Edit any field — others recompute live.
