Back to Search
Molecule
Rottlerin
CAS: 82-08-6 · C30H28O8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 82-08-6
- Molecular Formula
- C30H28O8
- Molecular Mass
- 516.55 g/mol
Identifiers
CAS Registry Number
82-08-6
SMILES
CC(=O)c1c(O)c(C)c(O)c(Cc2c(O)c3c(c(C(=O)/C=C/c4ccccc4)c2O)OC(C)(C)C=C3)c1O
InChI Key
DEZFNHCVIZBHBI-ZHACJKMWSA-N
InChI
InChI=1S/C30H28O8/c1-15-24(33)19(27(36)22(16(2)31)25(15)34)14-20-26(35)18-12-13-30(3,4)38-29(18)23(28(20)37)21(32)11-10-17-8-6-5-7-9-17/h5-13,33-37H,14H2,1-4H3/b11-10+
Names and Synonyms
- Rottlerin Synonym
- 2-Propen-1-one, 1-[6-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-2,2-dimethyl-2H-1-benzopyran-8-yl]-3-phenyl-, (2E)- Synonym
- Rottlerin Synonym
- Acetophenone, 3′-[(8-cinnamoyl-5,7-dihydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)methyl]-2′,4′,6′-trihydroxy-5′-methyl- Synonym
- 2-Propen-1-one, 1-[6-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-2,2-dimethyl-2H-1-benzopyran-8-yl]-3-phenyl-, (E)- Synonym
- (2E)-1-[6-[(3-Acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-2,2-dimethyl-2H-1-benzopyran-8-yl]-3-phenyl-2-propen-1-one Synonym
- NSC 56346 Synonym
- NSC 94525 Synonym
- Mallotoxin Synonym
- PKC-δ/PKC-θ inhibitor Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 516.55 g/mol | CAS Common Chemistry |
| 516.5460000000002 g/mol | RDKit | |
| 516.546 g/mol | RDKit | |
| Canonical SMILES | O=C(C=CC=1C=CC=CC1)C2=C(O)C(=C(O)C=3C=CC(OC32)(C)C)CC=4C(O)=C(C(=O)C)C(O)=C(C4O)C | CAS Common Chemistry |
| InChI | InChI=1S/C30H28O8/c1-15-24(33)19(27(36)22(16(2)31)25(15)34)14-20-26(35)18-12-13-30(3,4)38-29(18)23(28(20)37)21(32)11-10-17-8-6-5-7-9-17/h5-13,33-37H,14H2,1-4H3/b11-10+ | CAS Common Chemistry |
| InChI Key | InChIKey=DEZFNHCVIZBHBI-ZHACJKMWSA-N | CAS Common Chemistry |
| Melting Point | 212 °C | CAS Common Chemistry |
| Name | Rottlerin | CAS Common Chemistry |
| Heavy Atom Count | 38 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 144.52 Ų | RDKit |
| LogP | 5.396720000000009 | RDKit |
| 5.3967 | RDKit | |
| Molar Refractivity | 142.30299999999986 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 516.1784178559999 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 = 516.55 g/mol. Edit any field — others recompute live.
