Home > Compound List > Compound details
5976-55-6 molecular structure
click picture or here to close

(1S,10R,11S,14R,15S)-5-methoxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-yl acetate

ChemBase ID: 159371
Molecular Formular: C21H28O3
Molecular Mass: 328.44522
Monoisotopic Mass: 328.20384476
SMILES and InChIs

SMILES:
c1cc(cc2c1[C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)([C@@H](CC2)OC(=O)C)C)OC
Canonical SMILES:
COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@H]2OC(=O)C)C
InChI:
InChI=1S/C21H28O3/c1-13(22)24-20-9-8-19-18-6-4-14-12-15(23-3)5-7-16(14)17(18)10-11-21(19,20)2/h5,7,12,17-20H,4,6,8-11H2,1-3H3/t17-,18-,19+,20-,21+/m1/s1
InChIKey:
FMNPCVNWRFPDCA-ADAARDCZSA-N

Cite this record

CBID:159371 http://www.chembase.cn/molecule-159371.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,10R,11S,14R,15S)-5-methoxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-yl acetate
IUPAC Traditional name
(1S,10R,11S,14R,15S)-5-methoxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-yl acetate
Synonyms
17β-Acetoxy-3-methoxyestra-1,3,5(10)-triene
3-Methoxy-1,3,5(10)-estratrien-17β-ol Acetate
3-Methoxy-17β-acetoxyestra-1,3,5(10)-triene
Estradiol 17-Acetate 3-Methyl Ether
Estradiol 3-Methyl Ether 17-Acetate
17-O-Acetyl-3-O-methyl 17β-Estradiol
CAS Number
5976-55-6
PubChem SID
162253506
PubChem CID
11267449

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A186830 external link Add to cart
PubChem 11267449 external link
Data Source Data ID Price
TRC
A186830 external link Add to cart Please log in.
Data Source Data ID
PubChem 11267449 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.332521  LogD (pH = 7.4) 4.332521 
Log P 4.332521  Molar Refractivity 93.5385 cm3
Polarizability 37.048374 Å3 Polar Surface Area 35.53 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A186830 external link
Estradiol derivative. Used in the preparation of hydroxy steroid dehydrogenese inhibitors.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Goldman, A. et al.: Enzymology 315, 233 (1973)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle