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32419-58-2 molecular structure
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(1S,2R,10R,11S,14R,15S)-15-ethyl-14-ethynyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-ol

ChemBase ID: 168524
Molecular Formular: C21H30O
Molecular Mass: 298.4623
Monoisotopic Mass: 298.22966558
SMILES and InChIs

SMILES:
C1CC=C2[C@H](C1)[C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)([C@](CC2)(O)C#C)CC
Canonical SMILES:
CC[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@]2(O)C#C)CCC1=CCCC[C@H]31
InChI:
InChI=1S/C21H30O/c1-3-20-13-11-17-16-8-6-5-7-15(16)9-10-18(17)19(20)12-14-21(20,22)4-2/h2,7,16-19,22H,3,5-6,8-14H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1
InChIKey:
MXXKGWYLIJQEBP-XUDSTZEESA-N

Cite this record

CBID:168524 http://www.chembase.cn/molecule-168524.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2R,10R,11S,14R,15S)-15-ethyl-14-ethynyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-ol
IUPAC Traditional name
(1S,2R,10R,11S,14R,15S)-15-ethyl-14-ethynyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-ol
Synonyms
(17α)-13-Ethyl-18,19-dinorpregn-4-en-20-yn-17-ol
EP Levonorgestrel Impurity D
13-Ethyl-18,19-dinor-17α-pregn-4-en-20-yn-17-ol(Levo Norgestrel Impurity)
CAS Number
32419-58-2
PubChem SID
162262656
PubChem CID
40574150

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC E916950 external link Add to cart
PubChem 40574150 external link
Data Source Data ID Price
TRC
E916950 external link Add to cart Please log in.
Data Source Data ID
PubChem 40574150 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.90929  H Acceptors
H Donor LogD (pH = 5.5) 4.4812694 
LogD (pH = 7.4) 4.4812694  Log P 4.4812694 
Molar Refractivity 91.4074 cm3 Polarizability 35.79649 Å3
Polar Surface Area 20.23 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
Apperance
Colorless Semi-Solid 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 - E916950 external link
EP Levonorgestrel impurity D.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • McGinty, D., et al.: Endocrinology, 24, 829 (1939)
  • • Belanger, A., et al.: Steroids, 37, 361 (1939)
  • • Nieman, L., et al.: J. Clin. Endocrinol. Metab., 61, 536 (1939)
  • • Klebe, G., et al.: J. Med. Chem., 37, 4130 (1939)
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PATENTS

PATENTS

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INTERNET

INTERNET

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