Home > Compound List > Compound details
50-50-0 molecular structure
click picture or here to close

14-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-5-yl benzoate

ChemBase ID: 105490
Molecular Formular: C25H28O3
Molecular Mass: 376.48802
Monoisotopic Mass: 376.20384476
SMILES and InChIs

SMILES:
CC12CCC3C(CCc4cc(OC(=O)c5ccccc5)ccc34)C1CCC2O
Canonical SMILES:
O=C(c1ccccc1)Oc1ccc2c(c1)CCC1C2CCC2(C1CCC2O)C
InChI:
InChI=1S/C25H28O3/c1-25-14-13-20-19-10-8-18(28-24(27)16-5-3-2-4-6-16)15-17(19)7-9-21(20)22(25)11-12-23(25)26/h2-6,8,10,15,20-23,26H,7,9,11-14H2,1H3
InChIKey:
UYIFTLBWAOGQBI-UHFFFAOYSA-N

Cite this record

CBID:105490 http://www.chembase.cn/molecule-105490.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
14-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-5-yl benzoate
IUPAC Traditional name
estradiol benzoate
Synonyms
Ovasterol-beta
Progynon-beta
Benovocylin
Dimenformon benzoate
β-ESTRADIOL-3-BENZOATE
CAS Number
50-50-0
EC Number
200-043-7
PubChem SID
162093653
PubChem CID
3262

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02190411 external link Add to cart Please log in.
Data Source Data ID
PubChem 3262 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.377693  H Acceptors
H Donor LogD (pH = 5.5) 5.710502 
LogD (pH = 7.4) 5.710502  Log P 5.710502 
Molar Refractivity 109.7267 cm3 Polarizability 42.859024 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
191-196°C expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
RTECS
KG4050000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
R:22 expand Show data source
Safety Statements
S:36/37/39 expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle