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54024-10-1 molecular structure
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(1S,2R,10S,11S,14R,15S)-14-ethynyl-14-hydroxy-15-methyl-17-methylidenetetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one

ChemBase ID: 165759
Molecular Formular: C21H26O2
Molecular Mass: 310.42994
Monoisotopic Mass: 310.19328007
SMILES and InChIs

SMILES:
C1CC(=O)C=C2[C@H]1[C@@H]1[C@@H](CC2)[C@H]2[C@](CC1=C)([C@](CC2)(O)C#C)C
Canonical SMILES:
C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC(=C)[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12
InChI:
InChI=1S/C21H26O2/c1-4-21(23)10-9-18-17-7-5-14-11-15(22)6-8-16(14)19(17)13(2)12-20(18,21)3/h1,11,16-19,23H,2,5-10,12H2,3H3/t16-,17-,18-,19+,20-,21-/m0/s1
InChIKey:
VBLPWTJRPURMLR-OLGWUGKESA-N

Cite this record

CBID:165759 http://www.chembase.cn/molecule-165759.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2R,10S,11S,14R,15S)-14-ethynyl-14-hydroxy-15-methyl-17-methylidenetetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one
IUPAC Traditional name
(1S,2R,10S,11S,14R,15S)-14-ethynyl-14-hydroxy-15-methyl-17-methylidenetetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one
Synonyms
(17α)-17-Hydroxy-11-methylene-19-norpregn-4-en-20-yn-3-one
18-Demethyl Etonogestrel
CAS Number
54024-10-1
PubChem SID
162259892
PubChem CID
21680464

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC D230940 external link Add to cart
PubChem 21680464 external link
Data Source Data ID Price
TRC
D230940 external link Add to cart Please log in.
Data Source Data ID
PubChem 21680464 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.672209  H Acceptors
H Donor LogD (pH = 5.5) 3.1566012 
LogD (pH = 7.4) 3.1566012  Log P 3.1566012 
Molar Refractivity 91.7506 cm3 Polarizability 35.607704 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D230940 external link
Etonogestrel derivative, a contraceptive progestins.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Bergink, E., et al.: J. Steroid. Biochem., 19, 1563 (1983)
  • • Van der Vies, J., et al.: Arzneim.-Forsch., 33, 231 (1983)
  • • Killinger, J., et al.: Contraception, 32, 311 (1983)
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PATENTS

PATENTS

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INTERNET

INTERNET

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