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2787-02-2 molecular structure
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(1S,2R,4Z,10R,11S,14R,15S)-14-ethynyl-14-hydroxy-4-(hydroxymethylidene)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one

ChemBase ID: 170798
Molecular Formular: C22H28O3
Molecular Mass: 340.45592
Monoisotopic Mass: 340.20384476
SMILES and InChIs

SMILES:
C\1(=C/O)/C(=O)C=C2[C@](C1)([C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)([C@](CC2)(O)C#C)C)C
Canonical SMILES:
O/C=C\1/C[C@@]2(C)C(=CC1=O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@]2(O)C#C)C
InChI:
InChI=1S/C22H28O3/c1-4-22(25)10-8-18-16-6-5-15-11-19(24)14(13-23)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,13,16-18,23,25H,5-10,12H2,2-3H3/b14-13-/t16-,17+,18+,20+,21+,22+/m1/s1
InChIKey:
FYEOMZSZJFOTGQ-GXWGVVPNSA-N

Cite this record

CBID:170798 http://www.chembase.cn/molecule-170798.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2R,4Z,10R,11S,14R,15S)-14-ethynyl-14-hydroxy-4-(hydroxymethylidene)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one
IUPAC Traditional name
(1S,2R,4Z,10R,11S,14R,15S)-14-ethynyl-14-hydroxy-4-(hydroxymethylidene)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one
Synonyms
(17α)-17-Hydroxy-2-(hydroxymethylene)-pregn-4-en-20-yn-3-one
17-Ethynyl-2-(hydroxymethylene)-testosterone
2-Hydroxymethylene Ethisterone
CAS Number
2787-02-2
PubChem SID
164226708
PubChem CID
3034680

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H946700 external link Add to cart
PubChem 3034680 external link
Data Source Data ID Price
TRC
H946700 external link Add to cart Please log in.
Data Source Data ID
PubChem 3034680 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.490759  H Acceptors
H Donor LogD (pH = 5.5) 3.377727 
LogD (pH = 7.4) 3.3442984  Log P 3.3781703 
Molar Refractivity 98.2552 cm3 Polarizability 38.063484 Å3
Polar Surface Area 57.53 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
Methanol expand Show data source
Apperance
Pale Yellow Solid expand Show data source
Melting Point
168-170°C expand Show data source
Storage Condition
Refrigerator 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 - H946700 external link
A derivative of Danazol (D145000).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Manson, A.J., et al.: J. Med. Chem., 6, 1 (1963)
  • • Jordan, V.C., et al.: Endocrinology, 124, 1717 (1963)
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PATENTS

PATENTS

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INTERNET

INTERNET

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