Gossypol hexaacetate
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Basic information
- CAS
30719-67-6- Standard SMILES
CC(=O)Oc1c(OC(C)=O)c(C=O)c2c(OC(C)=O)c(-c3c(C)cc4c(C(C)C)c(OC(C)=O)c(OC(C)=O)c(C=O)c4c3OC(C)=O)c(C)cc2c1C(C)C- InChIKey
LJKDPUCDUDLUOM-UHFFFAOYSA-N- Molecular formula
- C42H42O14
- Average molar mass
- 770.8 g/mol
- Monoisotopic mass
- 770.25745601
Names & identifiers
- Preferred name
- Gossypol hexaacetate
- IUPAC
- [3,8-diacetyloxy-1-formyl-6-methyl-4-propan-2-yl-7-(1,6,7-triacetyloxy-8-formyl-3-methyl-5-propan-2-ylnaphthalen-2-yl)naphthalen-2-yl] acetate
- English name
- Gossypolaceticacid
- Molecular formula
- C42H42O14
- Molecular weight
- 770.77
Names & synonyms
30719-67-6NSC89309Gossypol hexaacetateNSC 89309(2,2'-Binaphthalene)-8,8'-dicarboxaldehyde, 1,1',6,6',7,7'-hexahydroxy-5,5'-diisopropyl-3,3'-dimethyl-, hexaacetateCHEMBL447686SCHEMBL29699445SCHEMBL31607468DTXSID10184744LJKDPUCDUDLUOM-UHFFFAOYSA-NBDBM50480328NSC-89309
Show more names
[2,2'-Binaphthalene]-8,8'-dicarboxaldehyde, 1,1',6,6',7,7'-hexakis(acetyloxy)-3,3'-dimethyl-5,5'-bis(1-methylethyl)-[3,8-diacetoxy-1-formyl-4-isopropyl-6-methyl-7-(1,6,7-triacetoxy-8-formyl-5-isopropyl-3-methyl-2-naphthyl)-2-naphthyl] acetate8,8'-Diformyl-3,3'-dimethyl-5,5'-di(propan-2-yl)[2,2'-binaphthalene]-1,1',6,6',7,7'-hexayl hexaacetate
Database identifiers
- CAS
30719-67-6- PubChem CID
- 35450
- DTXSID
DTXSID10184744- Nikkaji
- J126.058H
Properties
Computed structural propertiesFilling in
- XLogP
- 6.5
- Topological polar surface area
- 192 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 14
- Rotatable bonds
- 17
- Heavy atoms
- 56
- Formal charge
- 0
- Complexity
- 1,400
Physicochemical properties
- Melting point
- 277.5 °C · 277.5°C
- Boiling point
- 657.2 °C · 657.2°C (rough estimate)
- Density
- 1.2061 · 1.2061 (rough estimate)
- refractive index
- 1.613 · 1.6130 (estimate)
- LogP
- 5.028 · 5.028 (est)
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Related reactions
5 records
Compound notes
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