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856893-82-8 molecular structure
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(10S,11S,14R,15S)-15-ethyl-14-[(1,1,2,2-2H4)ethyl]-14-hydroxytetracyclo[8.7.0.02,7.011,15]heptadeca-1,6,16-trien-5-one

ChemBase ID: 178351
Molecular Formular: C21H28O2
Molecular Mass: 312.44582
Monoisotopic Mass: 312.20893014
SMILES and InChIs

SMILES:
C1C(=O)C=C2C(=C3[C@@H](CC2)[C@H]2[C@](C=C3)([C@](CC2)(O)CC)CC)C1
Canonical SMILES:
CC[C@]12C=CC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)CC
InChI:
InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h9,11,13,18-19,23H,3-8,10,12H2,1-2H3/t18-,19+,20+,21+/m1/s1
InChIKey:
OXHNQTSIKGHVBH-ANULTFPQSA-N

Cite this record

CBID:178351 http://www.chembase.cn/molecule-178351.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(10S,11S,14R,15S)-15-ethyl-14-[(1,1,2,2-2H4)ethyl]-14-hydroxytetracyclo[8.7.0.02,7.011,15]heptadeca-1,6,16-trien-5-one
IUPAC Traditional name
(10S,11S,14R,15S)-15-ethyl-14-[(1,1,2,2-2H4)ethyl]-14-hydroxytetracyclo[8.7.0.02,7.011,15]heptadeca-1,6,16-trien-5-one
Synonyms
(17α)-13-Ethyl-17-hydroxy-18,19-dinorpregna-4,9,11-trien-3-one-20,20,21,21-d4
THG-d4
Tetrahydrogestrinone-d4
CAS Number
856893-82-8
PubChem SID
164234261
PubChem CID
71752457

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC T293602 external link Add to cart
PubChem 71752457 external link
Data Source Data ID Price
TRC
T293602 external link Add to cart Please log in.
Data Source Data ID
PubChem 71752457 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.90325  H Acceptors
H Donor LogD (pH = 5.5) 3.5018842 
LogD (pH = 7.4) 3.501885  Log P 3.501885 
Molar Refractivity 95.4179 cm3 Polarizability 36.470516 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 - T293602 external link
Labelled Tetrahydrogestrinone. Androgen and progestin; hydrogenation product of Gestrinone. (anabolic steroid).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Labrie, F., et al.: Steroids, 62, 148 (1997)
  • • Death, A.K., et al.: J. Clin. Endocrinol. Metab., 89, 2498 (1997)
  • • Labrie, F., et al.: J. Endocrinol., 187, 169 (1997)
  • • Wang, Y., et al.: Lancet, 365, 671 (1997)
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PATENTS

PATENTS

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INTERNET

INTERNET

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