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72378-87-1 molecular structure
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pentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{15,20}]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-7-yl acetate

ChemBase ID: 91061
Molecular Formular: C24H16O2
Molecular Mass: 336.38264
Monoisotopic Mass: 336.11502975
SMILES and InChIs

SMILES:
O(c1ccc2c3cc4ccc5c(c4cc3ccc2c1)cccc5)C(=O)C
Canonical SMILES:
CC(=O)Oc1ccc2c(c1)ccc1c2cc2ccc3c(c2c1)cccc3
InChI:
InChI=1S/C24H16O2/c1-15(25)26-20-10-11-22-17(12-20)8-9-19-13-23-18(14-24(19)22)7-6-16-4-2-3-5-21(16)23/h2-14H,1H3
InChIKey:
YMQDQOSGAXDBMK-UHFFFAOYSA-N

Cite this record

CBID:91061 http://www.chembase.cn/molecule-91061.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
pentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{15,20}]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-7-yl acetate
pentacyclo[12.8.0.03,12.04,9.015,20]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-7-yl acetate
IUPAC Traditional name
pentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{15,20}]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-7-yl acetate
pentacyclo[12.8.0.03,12.04,9.015,20]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-7-yl acetate
Synonyms
3-Acetoxydibenz[a,h]anthracene
Benzo[k]benz[a]anthracen-3-ol 3-Acetate
Dibenz[a,h]anthracen-3-ol Acetate
CAS Number
72378-87-1
MDL Number
MFCD00269866
PubChem SID
162077765
PubChem CID
2735227

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2735227 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.538414  LogD (pH = 7.4) 5.538414 
Log P 5.538414  Molar Refractivity 102.9912 cm3
Polarizability 45.23832 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
247-248°C expand Show data source
247-248°C expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A165000 external link
3-Acetoxydibenz[a,h]anthracene is used in the synthesis of 3-Hydroxydibenz[a,h]anthracene, known to be a metabolite of DBA (Dibenz[a,h]anthracene) (D417010).

REFERENCES

REFERENCES

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  • • Lee, H. M., et al.: J. Org. Chem., 47, 5321 (1982)
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PATENTS

PATENTS

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INTERNET

INTERNET

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