Home > Compound List > Compound details
350820-06-3 molecular structure
click picture or here to close

(1S,10R,11S,14R,15S)-14-ethynyl-15-methyl(4,6,13,13-2H4)tetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-triene-5,14-diol

ChemBase ID: 168068
Molecular Formular: C20H24O2
Molecular Mass: 296.40336
Monoisotopic Mass: 296.17763001
SMILES and InChIs

SMILES:
c1cc(cc2c1[C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)([C@](CC2)(O)C#C)C)O
Canonical SMILES:
C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)O
InChI:
InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1
InChIKey:
BFPYWIDHMRZLRN-SLHNCBLASA-N

Cite this record

CBID:168068 http://www.chembase.cn/molecule-168068.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,10R,11S,14R,15S)-14-ethynyl-15-methyl(4,6,13,13-2H4)tetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-triene-5,14-diol
IUPAC Traditional name
(1S,10R,11S,14R,15S)-14-ethynyl-15-methyl(4,6,13,13-2H4)tetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-triene-5,14-diol
Synonyms
(17α)-19-Norpregna-1,3,5(10)-trien-20-yne-3,17-diol-d4
17α-Ethynylestradiol-d4
Amenoron-d4
Eticylol-d4
Eticyclin-d4
Etivex-d4
Feminone-d4
Gynolett-d4
Kolpolyn-d4
Lynoral-d4
Oradiol-d4
Orestralyn-d4
Primogyn C-d4
Ethynyl Estradiol-2,4,16,16-d4
CAS Number
350820-06-3
PubChem SID
162262200
PubChem CID
45039155

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC E685102 external link Add to cart
PubChem 45039155 external link
Data Source Data ID Price
TRC
E685102 external link Add to cart Please log in.
Data Source Data ID
PubChem 45039155 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.327054  H Acceptors
H Donor LogD (pH = 5.5) 3.8973467 
LogD (pH = 7.4) 3.8968425  Log P 3.8973532 
Molar Refractivity 87.3745 cm3 Polarizability 33.909042 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Methanol expand Show data source
Apperance
White to Off-White Solid expand Show data source
Melting Point
182-184°C expand Show data source
Storage Condition
-20°C Freezer 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 - E685102 external link
A synthetic steroid with high oral estrogenic potency.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Koetsawang, S., et al: Contraception, 25, 231 (1982)
  • • Cuttler, L., et al.: J. Clin. Endocrinol. Metab., 60, 1087 (1982)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle