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618903-56-3 molecular structure
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(10S,11S,14S,15S)-14,15-diethyl-14-hydroxytetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1,6,16-trien-5-one

ChemBase ID: 4525
Molecular Formular: C21H28O2
Molecular Mass: 312.44582
Monoisotopic Mass: 312.20893014
SMILES and InChIs

SMILES:
C1CC2=C3C=C[C@]4([C@H]([C@@H]3CCC2=CC1=O)CC[C@]4(CC)O)CC
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:4525 http://www.chembase.cn/molecule-4525.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(10S,11S,14S,15S)-14,15-diethyl-14-hydroxytetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1,6,16-trien-5-one
(10S,11S,14S,15S)-14,15-diethyl-14-hydroxytetracyclo[8.7.0.02,7.011,15]heptadeca-1,6,16-trien-5-one
IUPAC Traditional name
tetrahydrogestrinone
Synonyms
17-HYDROXY-18A-HOMO-19-NOR-17ALPHA-PREGNA-4,9,11-TRIEN-3-ONE
(17α)-13-Ethyl-17-hydroxy-18,19-dinorpregna-4,9,11-trien-3-one
THG
Tetrahydrogestrinone 90%
CAS Number
618903-56-3
PubChem SID
99443341
160967957
PubChem CID
6857686

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
TRC
T293600 external link Add to cart Please log in.

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
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 
Log P 3.95  LOG S -4.2 
Solubility (Water) 1.99e-02 g/l 

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
60-62°C expand Show data source
Storage Condition
Amber Vial, -20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

DrugBank DrugBank TRC TRC
DrugBank - DB06870 external link
Drug information: experimental
Toronto Research Chemicals - T293600 external link
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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