Back to Search
Molecule
Hypocrellin B
CAS: 123940-54-5 · C30H24O9
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 123940-54-5
- Molecular Formula
- C30H24O9
- Molecular Mass
- 528.51 g/mol
Identifiers
CAS Registry Number
123940-54-5
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)C2
InChI Key
APTUSGMALOMQQL-UHFFFAOYSA-N
InChI
InChI=1S/C30H24O9/c1-10-7-12-18-23-19(27(34)29(12)38-5)13(32)8-15(36-3)21(23)22-16(37-4)9-14(33)20-25(22)24(18)26(17(10)11(2)31)30(39-6)28(20)35/h8-9,32-33H,7H2,1-6H3
Names and Synonyms
- Hypocrellin B Common Name
- 1H-Cyclohepta[ghi]perylene-5,12-dione, 3-acetyl-6,11-dihydroxy-4,8,9,13-tetramethoxy-2-methyl- Synonym
- 3-Acetyl-6,11-dihydroxy-4,8,9,13-tetramethoxy-2-methyl-1H-cyclohepta[ghi]perylene-5,12-dione Synonym
- Hypocrellin B Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 528.51 g/mol | CAS Common Chemistry |
| 528.5130000000003 g/mol | RDKit | |
| 528.513 g/mol | RDKit | |
| 530.529 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)CC(=C2C(=O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C30H24O9/c1-10-7-12-18-23-19(27(34)29(12)38-5)13(32)8-15(36-3)21(23)22-16(37-4)9-14(33)20-25(22)24(18)26(17(10)11(2)31)30(39-6)28(20)35/h8-9,32-33H,7H2,1-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=APTUSGMALOMQQL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 261-263 °C | CAS Common Chemistry |
| Name | Hypocrellin B | CAS Common Chemistry |
| Heavy Atom Count | 39 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 128.59 Ų | RDKit |
| LogP | 4.259600000000003 | RDKit |
| 4.2596 | RDKit | |
| Molar Refractivity | 147.89459999999988 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2333 | RDKit |
| Exact Mass | 528.1420323479999 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 = 528.51 g/mol. Edit any field — others recompute live.
