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Molecule
Hypocrellin A
CAS: 77029-83-5 · C30H26O10
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 77029-83-5
- Molecular Formula
- C30H26O10
- Molecular Mass
- 546.53 g/mol
Identifiers
CAS Registry Number
77029-83-5
SMILES
COc1c2c3c4c(c(OC)c(=O)c5c(O)cc(OC)c(c6c(OC)cc(O)c(c1=O)c63)c54)C(C(C)=O)C(C)(O)C2
InChI Key
BQJKVFXDDMQLBE-UHFFFAOYSA-N
InChI
InChI=1S/C30H26O10/c1-10(31)25-24-22-16-11(9-30(25,2)36)28(39-5)26(34)17-12(32)7-14(37-3)19(21(16)17)20-15(38-4)8-13(33)18(23(20)22)27(35)29(24)40-6/h7-8,25,32-33,36H,9H2,1-6H3
Names and Synonyms
- Hypocrellin A Synonym
- 1H-Cyclohepta[ghi]perylene-5,12-dione, 1-acetyl-2,3-dihydro-2,6,11-trihydroxy-4,8,9,13-tetramethoxy-2-methyl-, stereoisomer Synonym
- stereoisomer of 1-acetyl-2,3-dihydro-2,6,11-trihydroxy-4,8,9,13-tetramethoxy-2-methyl-1H-cyclohepta[ghi]perylene-5,12-dione Synonym
- Hypocrellin A Synonym
- Hypocrellin Synonym
- (1R,2S,P)-Hypocrellin A Synonym
- [P(S),14S,15R]-Hypocrellin A Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 546.53 g/mol | CAS Common Chemistry |
| 546.5280000000004 g/mol | RDKit | |
| 546.528 g/mol | RDKit | |
| 548.544 g/mol | chempirical lib | |
| Canonical SMILES | O=C1C(OC)=C2C=3C=4C1=C(O)C=C(OC)C4C=5C(OC)=CC(O)=C6C(=O)C(OC)=C(C3C65)C(C(=O)C)C(O)(C)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C30H26O10/c1-10(31)25-24-22-16-11(9-30(25,2)36)28(39-5)26(34)17-12(32)7-14(37-3)19(21(16)17)20-15(38-4)8-13(33)18(23(20)22)27(35)29(24)40-6/h7-8,25,32-33,36H,9H2,1-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BQJKVFXDDMQLBE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 209-210 °C | CAS Common Chemistry |
| Name | Hypocrellin A | CAS Common Chemistry |
| Heavy Atom Count | 40 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 148.82 Ų | RDKit |
| LogP | 3.320700000000002 | RDKit |
| 3.3207 | RDKit | |
| Molar Refractivity | 148.66539999999986 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 546.1525970319999 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.
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MW = 546.53 g/mol. Edit any field — others recompute live.
