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Molecule
Pseudohypericin
CAS: 55954-61-5 · C30H16O9
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 55954-61-5
- Molecular Formula
- C30H16O9
- Molecular Mass
- 520.45 g/mol
Identifiers
CAS Registry Number
55954-61-5
SMILES
Cc1cc(O)c2c(=O)c3c(O)cc(O)c4c5c(O)cc(O)c6c(=O)c7c(O)cc(CO)c8c1c2c(c34)c(c65)c78
InChI Key
YXBUQQDFTYOHQI-UHFFFAOYSA-N
InChI
InChI=1S/C30H16O9/c1-7-2-9(32)19-23-15(7)16-8(6-31)3-10(33)20-24(16)28-26-18(12(35)5-14(37)22(26)30(20)39)17-11(34)4-13(36)21(29(19)38)25(17)27(23)28/h2-5,31-37H,6H2,1H3
Names and Synonyms
- Pseudohypericin Synonym
- Phenanthro[1,10,9,8-opqra]perylene-7,14-dione, 1,3,4,6,8,13-hexahydroxy-10-(hydroxymethyl)-11-methyl-, stereoisomer Synonym
- Pseudohypericin Synonym
- 1,3,4,6,8,13-Hexahydroxy-10-(hydroxymethyl)-11-methylphenanthro[1,10,9,8-opqra]perylene-7,14-dione stereoisomer Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 520.45 g/mol | CAS Common Chemistry |
| 520.4490000000004 g/mol | RDKit | |
| 520.449 g/mol | RDKit | |
| 522.465 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Pseudohypericin | CAS Common Chemistry |
| Canonical SMILES | O=C1C2=C(O)C=C(O)C3=C4C(O)=CC(O)=C5C(=O)C=6C(O)=CC(=C7C6C(=C54)C(=C23)C=8C1=C(O)C=C(C87)C)CO | CAS Common Chemistry |
| InChI | InChI=1S/C30H16O9/c1-7-2-9(32)19-23-15(7)16-8(6-31)3-10(33)20-24(16)28-26-18(12(35)5-14(37)22(26)30(20)39)17-11(34)4-13(36)21(29(19)38)25(17)27(23)28/h2-5,31-37H,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YXBUQQDFTYOHQI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Pseudohypericin | CAS Common Chemistry |
| Heavy Atom Count | 39 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 7 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 8 | RDKit |
| Topological Polar Surface Area | 175.75 Ų | RDKit |
| LogP | 4.2649200000000045 | RDKit |
| 4.2649 | RDKit | |
| Molar Refractivity | 146.91660000000002 cm³/mol | RDKit |
| Ring Count | 8 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0667 | RDKit |
| Exact Mass | 520.0794320919999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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
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MW = 520.45 g/mol. Edit any field — others recompute live.
