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63042-18-2 molecular structure
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14-(butanoyloxy)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-5-yl benzoate

ChemBase ID: 104975
Molecular Formular: C29H34O4
Molecular Mass: 446.57786
Monoisotopic Mass: 446.24570957
SMILES and InChIs

SMILES:
CCCC(=O)OC1CCC2C3CCc4cc(OC(=O)c5ccccc5)ccc4C3CCC12C
Canonical SMILES:
CCCC(=O)OC1CCC2C1(C)CCC1C2CCc2c1ccc(c2)OC(=O)c1ccccc1
InChI:
InChI=1S/C29H34O4/c1-3-7-27(30)33-26-15-14-25-24-12-10-20-18-21(32-28(31)19-8-5-4-6-9-19)11-13-22(20)23(24)16-17-29(25,26)2/h4-6,8-9,11,13,18,23-26H,3,7,10,12,14-17H2,1-2H3
InChIKey:
MKYFGNOOEKZNPW-UHFFFAOYSA-N

Cite this record

CBID:104975 http://www.chembase.cn/molecule-104975.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
14-(butanoyloxy)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-5-yl benzoate
IUPAC Traditional name
14-(butanoyloxy)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-5-yl benzoate
Synonyms
β-ESTRADIOL 3-BENZOATE 17-n-BUTYRATE
CAS Number
63042-18-2
PubChem SID
162092018
PubChem CID
4549311

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02157944 external link Add to cart Please log in.
Data Source Data ID
PubChem 4549311 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 7.296732  LogD (pH = 7.4) 7.296732 
Log P 7.296732  Molar Refractivity 128.1061 cm3
Polarizability 50.367004 Å3 Polar Surface Area 52.6 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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