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4267-80-5 molecular structure
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(1S,2S,4R,6S,8S,11R,12S,15S,16S)-2,15,16-trimethyl-5-thiapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol

ChemBase ID: 178536
Molecular Formular: C20H32OS
Molecular Mass: 320.53248
Monoisotopic Mass: 320.21738664
SMILES and InChIs

SMILES:
[C@H]12[C@H](C[C@H]3[C@](C1)([C@@H]1[C@@H](CC3)[C@H]3[C@](CC1)([C@](CC3)(O)C)C)C)S2
Canonical SMILES:
C[C@]12C[C@H]3S[C@H]3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O)C
InChI:
InChI=1S/C20H32OS/c1-18-11-17-16(22-17)10-12(18)4-5-13-14(18)6-8-19(2)15(13)7-9-20(19,3)21/h12-17,21H,4-11H2,1-3H3/t12-,13+,14-,15-,16-,17+,18-,19-,20-/m0/s1
InChIKey:
UPLPHRJJTCUQAY-WIRWPRASSA-N

Cite this record

CBID:178536 http://www.chembase.cn/molecule-178536.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2S,4R,6S,8S,11R,12S,15S,16S)-2,15,16-trimethyl-5-thiapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol
IUPAC Traditional name
(1S,2S,4R,6S,8S,11R,12S,15S,16S)-2,15,16-trimethyl-5-thiapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol
Synonyms
(2α,3α,5α,17β)-2,3-Epithio-17-methylandrostan-17-ol
2α,3α-Epithio-17α-methyl-5α-androstan-17β-ol
Hemapolin
2,3-Thioepoxy Madol
CAS Number
4267-80-5
PubChem SID
164234446
PubChem CID
71752521

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC T344425 external link Add to cart
PubChem 71752521 external link
Data Source Data ID Price
TRC
T344425 external link Add to cart Please log in.
Data Source Data ID
PubChem 71752521 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.099144  LogD (pH = 7.4) 4.099144 
Log P 4.099144  Molar Refractivity 93.3508 cm3
Polarizability 37.613667 Å3 Polar Surface Area 20.23 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 - T344425 external link
An epithio derivative of Madol (M108000), an anabolic steroid.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • So, S., et al.: J. Med. Chem., 40, 4347 (1997)
  • • Camenisch, G., et al.: J. Pharm. Sci., 6, 313 (1997)
  • • Yazdanian, M., et al.: Pharm. Res., 15, 1490 (1997)
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PATENTS

PATENTS

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INTERNET

INTERNET

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