Basic information
- CAS
105201-55-6- Standard SMILES
CC(=O)Oc1cc2c(OC(C)=O)c(-c3c(C)cc4c(C(C)C)c(OC(C)=O)c(OC(C)=O)cc4c3OC(C)=O)c(C)cc2c(C(C)C)c1OC(C)=O- InChIKey
MBTWPLWRPAVISC-UHFFFAOYSA-N- Molecular formula
- C40H42O12
- Average molar mass
- 714.8 g/mol
- Monoisotopic mass
- 714.26762677
Overview
structure in first source
Names & identifiers
- Preferred name
- Apogossypol hexaacetate
- IUPAC
- [3,8-diacetyloxy-6-methyl-4-propan-2-yl-7-(1,6,7-triacetyloxy-3-methyl-5-propan-2-ylnaphthalen-2-yl)naphthalen-2-yl] acetate
- English name
- APOGOSSYPOL HEXAACETATE
- Molecular formula
- C40H42O12
- Molecular weight
- 714.75
Names & synonyms
APOGOSSYPOL HEXAACETATERefChem:558415634-648-6105201-55-65,5'-Diisopropyl-3,3'-dimethyl-[2,2'-binaphthalene]-1,1',6,6',7,7'-hexayl hexaacetate[3,8-diacetyloxy-6-methyl-4-propan-2-yl-7-(1,6,7-triacetyloxy-3-methyl-5-propan-2-ylnaphthalen-2-yl)naphthalen-2-yl] acetate3,3'-Dimethyl-5,5'-bis(1-methylethyl)-[2,2'-binaphthalene]-1,1',6,6',7,7'-hexol Hexaacetate1',6,6',7,7'-pentakis(acetyloxy)-3,3'-dimethyl-5,5'-bis(propan-2-yl)-[2,2'-binaphthalen]-1-yl acetate(+)-Apogossypol HexaacetateNSC 159451; 5,5'-Diisopropyl-3,3'-dimethyl-[2,2'-binaphthalene]-1,1',6,6',7,7'-hexayl HexaacetateNSC159451(-)-Apogossypol Hexaacetate
Show more names
2,2′-Bi(5-isopropyl-3-methylnaphthalene-1,6,7-triacetate)5,5-Diisopropyl-3,3-dimethyl-[2,2-binaphthalene]-1,1,6,6,7,7-hexayl hexaacetate[2,2'-Binaphthalene]-1,1',6,6',7,7'-hexol, 3,3'-diMethyl-5,5'-bis(1-Methylethyl)-, 1,1',6,6',7,7'-hexaacetate
Racemic Apogossypol HexaacetateDTXSID90303633NSC732804NSC732805NSC734247NSC-159451NSC-732804NSC-732805
Properties
Computed structural properties
- XLogP
- 7.5
- Topological polar surface area
- 158 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 15
- Heavy atoms
- 52
- Formal charge
- 0
- Complexity
- 1,240
Physicochemical properties
- Melting point
- 289 · 289-291 °C(Solv: ethyl acetate (141-78-6); ligroine (8032-32-4))
- Boiling point
- 745.6 · 745.6±60.0 °C(Predicted)
- Density
- 1.229 · 1.229±0.06 g/cm3(Predicted)
- storage temp.
- 2 · Sealed in dry,2-8°C
- solubility
- Chloroform; Dichloromethane; Ethyl Acetate
- form
- Solid
- color
- Pale Yellow
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501
- Hazard Codes
- Xn
- Risk Statements
- 22 · 22
- Safety Statements
- 36 · 36
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 36
- Hazard statements
- H302
- Precautionary statements
- P264-P270-P301+P312-P330-P501
Chemistry & industry
Applications
Uses3,3''-Dimethyl-5,5''-bis(1-methylethyl)-[2,2''-binaphthalene]-1,1'',6,6'',7,7''-hexol Hexaacetate is an intermediate in the synthesis of Apogossypolone (A727400), which is an anticancer agent that induces apoptosis in carcinoma cells. Antiproliferative.
Suppliers3 total
南京精瑞久安生物技术有限公司025-58196018 800028039 · [email protected]
艾吉析科技（上海）有限公司17717235263 17717235263 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 17714375163 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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