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6173-35-9 molecular structure
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(1S,2S,4R,7S,10R,11S,14R,15S)-4-bromo-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl acetate

ChemBase ID: 158988
Molecular Formular: C21H31BrO3
Molecular Mass: 411.37304
Monoisotopic Mass: 410.14565685
SMILES and InChIs

SMILES:
[C@@H]1(C(=O)C[C@H]2[C@](C1)([C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)([C@@H](CC2)OC(=O)C)C)C)Br
Canonical SMILES:
CC(=O)O[C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)C[C@@H](Br)C(=O)C2
InChI:
InChI=1S/C21H31BrO3/c1-12(23)25-19-7-6-15-14-5-4-13-10-18(24)17(22)11-21(13,3)16(14)8-9-20(15,19)2/h13-17,19H,4-11H2,1-3H3/t13-,14-,15-,16-,17+,19+,20-,21-/m0/s1
InChIKey:
KIYCCKUSMYHYMN-PMFAJICFSA-N

Cite this record

CBID:158988 http://www.chembase.cn/molecule-158988.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2S,4R,7S,10R,11S,14R,15S)-4-bromo-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl acetate
IUPAC Traditional name
(1S,2S,4R,7S,10R,11S,14R,15S)-4-bromo-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl acetate
Synonyms
17β-Acetoxy-2α-bromo-5α-androstan-3-one
2α-Bromo-17β-hydroxy-5α-androstan-3-one Acetate
17β-Acetoxy-2α-bromo-5α-androstanone
CAS Number
6173-35-9
PubChem SID
162253123
PubChem CID
71312765

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A164420 external link Add to cart
PubChem 71312765 external link
Data Source Data ID Price
TRC
A164420 external link Add to cart Please log in.
Data Source Data ID
PubChem 71312765 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.12433  H Acceptors
H Donor LogD (pH = 5.5) 4.5214043 
LogD (pH = 7.4) 4.5214043  Log P 4.5214043 
Molar Refractivity 100.2813 cm3 Polarizability 40.00624 Å3
Polar Surface Area 43.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A164420 external link
A steroid analog with inhibitive effects in progesterone synthesis and in dihydrotestosterone binding to receptor protein.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Sharp, R. et al.: Steroids 51, 441 (1988)
  • • Skinner, R. W. et al.: Steroids 25, 189 (1975).
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PATENTS

PATENTS

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INTERNET

INTERNET

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