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93602-55-2 molecular structure
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(1R,2S,5S,7S,10R,11S,14R,15S)-15-methyltetracyclo[8.7.0.02,7.011,15]heptadecane-5,14-diol

ChemBase ID: 168263
Molecular Formular: C18H30O2
Molecular Mass: 278.4296
Monoisotopic Mass: 278.2245802
SMILES and InChIs

SMILES:
C1C[C@@H](C[C@H]2[C@H]1[C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)([C@@H](CC2)O)C)O
Canonical SMILES:
O[C@H]1CC[C@H]2[C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@H]2O)C
InChI:
InChI=1S/C18H30O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11-17,19-20H,2-10H2,1H3/t11-,12-,13-,14+,15+,16-,17+,18-/m0/s1
InChIKey:
QNKATSBSLLYTMH-ICDRHKIBSA-N

Cite this record

CBID:168263 http://www.chembase.cn/molecule-168263.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,2S,5S,7S,10R,11S,14R,15S)-15-methyltetracyclo[8.7.0.02,7.011,15]heptadecane-5,14-diol
IUPAC Traditional name
(1R,2S,5S,7S,10R,11S,14R,15S)-15-methyltetracyclo[8.7.0.02,7.011,15]heptadecane-5,14-diol
Synonyms
(3β,5α,17α)-Estrane-3,17-diol
5α-Estrane-3β,17α-diol
CAS Number
93602-55-2
PubChem SID
162262395
PubChem CID
9835367

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC E888890 external link Add to cart
PubChem 9835367 external link
Data Source Data ID Price
TRC
E888890 external link Add to cart Please log in.
Data Source Data ID
PubChem 9835367 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.30947  H Acceptors
H Donor LogD (pH = 5.5) 2.9037097 
LogD (pH = 7.4) 2.9037097  Log P 2.9037097 
Molar Refractivity 80.1561 cm3 Polarizability 32.204803 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
199-201°C expand Show data source
Storage Condition
Controlled Substance, -20°C Freezer 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 - E888890 external link
A metabolite of 17β-Nandrolone (N315000).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Dumasia, M., et al.: Xenobiotica, 14, 647 (1984)
  • • Schanzer, W., et al.: Clin. Chem., 42, 1001 (1984)
  • • Hartmann, C., et al.: J. Pharm. Biomed. Anal., 17, 193 (1984)
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PATENTS

PATENTS

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INTERNET

INTERNET

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