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6961-15-5 molecular structure
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(1R,2S,5R,7S,10R,11S,14S,15S)-14-ethyl-15-methyltetracyclo[8.7.0.02,7.011,15]heptadecane-5,14-diol

ChemBase ID: 175696
Molecular Formular: C20H34O2
Molecular Mass: 306.48276
Monoisotopic Mass: 306.25588033
SMILES and InChIs

SMILES:
C1[C@H](C[C@H]2[C@H](C1)[C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)([C@@](CC2)(CC)O)C)O
Canonical SMILES:
CC[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@@H]1CC[C@H](C2)O
InChI:
InChI=1S/C20H34O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h13-18,21-22H,3-12H2,1-2H3/t13-,14+,15-,16+,17+,18-,19-,20-/m0/s1
InChIKey:
GUBNWXDDDXQJOQ-GAXNORQESA-N

Cite this record

CBID:175696 http://www.chembase.cn/molecule-175696.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,2S,5R,7S,10R,11S,14S,15S)-14-ethyl-15-methyltetracyclo[8.7.0.02,7.011,15]heptadecane-5,14-diol
IUPAC Traditional name
(1R,2S,5R,7S,10R,11S,14S,15S)-14-ethyl-15-methyltetracyclo[8.7.0.02,7.011,15]heptadecane-5,14-diol
Synonyms
19-Nor-5α,17α-pregnane-3α,17-diol
17α-Ethyl-5α-estrane-3α,17β-diol
NSC 61713
(3α,5α,17α)-19-Norpregnane-3,17-diol
CAS Number
6961-15-5
PubChem SID
164231606
PubChem CID
247306

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC N825070 external link Add to cart
PubChem 247306 external link
Data Source Data ID Price
TRC
N825070 external link Add to cart Please log in.
Data Source Data ID
PubChem 247306 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.30947  H Acceptors
H Donor LogD (pH = 5.5) 3.706808 
LogD (pH = 7.4) 3.7068088  Log P 3.7068088 
Molar Refractivity 89.3183 cm3 Polarizability 35.891087 Å3
Polar Surface Area 40.46 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 - N825070 external link
A major equine metabolite of Norethandrolone (N675000).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • McKinney, A.R, et al.: Aus. J. Chem., 56, 829 (2003)
  • • Fragkaki, A.G. et al.: J. Ster. Biochem. Molec. Biol., 115, 44 (2003)
  • • Ward, R.J. et al.: J. Ster. Viochem., 8, 1057 (2003)
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PATENTS

PATENTS

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INTERNET

INTERNET

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