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77546-39-5 molecular structure
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(1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethyl(13,13,14-2H3)tetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one

ChemBase ID: 130760
Molecular Formular: C19H28O2
Molecular Mass: 288.42442
Monoisotopic Mass: 288.20893014
SMILES and InChIs

SMILES:
[C@H]1([C@]2(CC[C@H]3[C@H]([C@@H]2CC1)CCC1=CC(=O)CC[C@]31C)C)O
Canonical SMILES:
O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)C
InChI:
InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1
InChIKey:
MUMGGOZAMZWBJJ-DYKIIFRCSA-N

Cite this record

CBID:130760 http://www.chembase.cn/molecule-130760.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethyl(13,13,14-2H3)tetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one
(1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethyl(14-2H)tetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one
IUPAC Traditional name
(1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethyl(13,13,14-2H3)tetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one
(1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethyl(14-2H)tetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one
Synonyms
Testosterone-d3 solution
Testosterone-d3
(17β)-17-Ηydroxyandrost-4-en-3-one-d3
4-Androsten-17β-ol-3-one-d3
AndroGel-d3
Androderm-d3
Androlin-d3
(+)-Testosterone-d3
trans-Testosterone-d3
Testoderm-d3
Testogel-d3
Testolin-d3
Testro AQ-d3
Testrone-d3
Virosterone-d3
Testosterone-d3
睾酮-d3 溶液
17β-羟基雄甾-4-烯-3-酮-16,16,17-d3
睾酮-d3
CAS Number
77546-39-5
EC Number
203-794-9
MDL Number
MFCD00079586
PubChem SID
24900298
162225038
24900063
PubChem CID
45040472

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 45040472 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.08686  H Acceptors
H Donor LogD (pH = 5.5) 3.3654232 
LogD (pH = 7.4) 3.3654232  Log P 3.3654232 
Molar Refractivity 84.4298 cm3 Polarizability 33.260063 Å3
Polar Surface Area 37.3 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
White Solid expand Show data source
Melting Point
148-150°C expand Show data source
Flash Point
41 °F expand Show data source
5 °C expand Show data source
Mass Shift
M+3 expand Show data source
Storage Condition
Controlled Substance, -20°C Freezer expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Toxic Toxic (T) expand Show data source
UN Number
2252 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
60-61-11-19-20 expand Show data source
Safety Statements
53-45 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225-H332-H360FD expand Show data source
GHS Precautionary statements
P201-P210-P308 + P313 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
RID/ADR
UN 2252 3/PG 2 expand Show data source
Supplemental Hazard Statements
May form explosive peroxides. expand Show data source
Drug Control
Home Office Schedule 4.2 expand Show data source
USDEA Schedule III; Home Office Schedule 4.2 expand Show data source
Storage Temperature
2-8°C expand Show data source
Concentration
100 μg/mL in 1,2-dimethoxyethane expand Show data source
Grade
analytical standard, for drug analysis expand Show data source
Isotopic Purity
98 atom % D expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - T155002 external link
Labelled Testosterone (T155000). Principal hormone of the testes, produced by the interstitial cells. Major circulating androgen; converted by 5α-reductase in androgen-dependent target tissues to 5α-dehydrotestosterone which is required for normal male se

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • McFarland, K., et al.: Science, 245, 494 (1989)
  • • Heckert, L., et al.: Mol. Endocrinol., 12, 1499 (1989)
  • • Themmen, A., et al.: Endocr. Rev. 21, 551 (1989)
  • • Kumar, R., et al.: Biol. Reprod., 65, 710 (1989)
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PATENTS

PATENTS

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INTERNET

INTERNET

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