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Molecule
No Fertil
CAS: 303-45-7 · C30H30O8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 303-45-7
- Molecular Formula
- C30H30O8
- Molecular Mass
- 518.56 g/mol
Identifiers
CAS Registry Number
303-45-7
SMILES
Cc1cc2c(C(C)C)c(O)c(O)c(C=O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O
InChI Key
QBKSWRVVCFFDOT-UHFFFAOYSA-N
InChI
InChI=1S/C30H30O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36/h7-12,33-38H,1-6H3
Names and Synonyms
- No Fertil Synonym
- NSC 56817 Synonym
- Gossypol Synonym
- [2,2′-Binaphthalene]-8,8′-dicarboxaldehyde, 1,1′,6,6′,7,7′-hexahydroxy-3,3′-dimethyl-5,5′-bis(1-methylethyl)- Synonym
- [2,2′-Binaphthalene]-8,8′-dicarboxaldehyde, 1,1′,6,6′,7,7′-hexahydroxy-5,5′-diisopropyl-3,3′-dimethyl- Synonym
- 1,1′,6,6′,7,7′-Hexahydroxy-3,3′-dimethyl-5,5′-bis(1-methylethyl)[2,2′-binaphthalene]-8,8′-dicarboxaldehyde Synonym
- 2,2′-Bis[8-formyl-1,6,7-trihydroxy-5-isopropyl-3-methylnaphthyl] Synonym
- 2,2′-Bis[1,6,7-trihydroxy-3-methyl-5-isopropyl-8-aldehydonaphthyl] Synonym
- Gossypol Synonym
- 1,1′,6,6′,7,7′-Hexahydroxy-5,5′-diisopropyl-3,3′-dimethyl-2,2′-binaphthalene-8,8′-dicarboxaldehyde Synonym
- 1,1′,6,6′,7,7′-Hexahydroxy-3,3′-dimethyl-5,5′-diisopropyl-2,2′-binaphthyl-8,8′-dialdehyde Synonym
- 1,1′,6,6′,7,7′-Hexahydroxy-3,3′-dimethyl-5,5′-diisopropyl[2,2′-binaphthalene]-8,8′-dicarboxaldehyde Synonym
- Tash 1 Synonym
- (±)-Gossypol Synonym
- Pogosin Synonym
- NSC 624336 Synonym
- 1,6,7,1′,6′,7′-Hexahydroxy-5,5′-diisopropyl-3,3′-dimethyl-[2,2′]binaphthalenyl-8,8′-dicarboxaldehyde Synonym
- BL 193 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 518.56 g/mol | CAS Common Chemistry |
| 518.5620000000004 g/mol | RDKit | |
| 518.562 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Gossypol | CAS Common Chemistry |
| Canonical SMILES | O=CC1=C(O)C(O)=C(C2=CC(=C(C(O)=C12)C3=C(O)C4=C(C=O)C(O)=C(O)C(=C4C=C3C)C(C)C)C)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C30H30O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36/h7-12,33-38H,1-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QBKSWRVVCFFDOT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 199 °C | CAS Common Chemistry |
| Name | Gossypol | CAS Common Chemistry |
| Heavy Atom Count | 38 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 155.52 Ų | RDKit |
| LogP | 6.382240000000009 | RDKit |
| 6.3822 | RDKit | |
| Molar Refractivity | 145.3057999999999 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2667 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 518.19406792 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 518.56 g/mol. Edit any field — others recompute live.
