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31658-51-2 molecular structure
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(1R,2S,5S,7R,10R,11S,14S,15S)-14-ethyl-15-methyltetracyclo[8.7.0.02,7.011,15]heptadecane-5,14-diol

ChemBase ID: 175699
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+/m1/s1
InChIKey:
GUBNWXDDDXQJOQ-GZZXEUMKSA-N

Cite this record

CBID:175699 http://www.chembase.cn/molecule-175699.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,2S,5S,7R,10R,11S,14S,15S)-14-ethyl-15-methyltetracyclo[8.7.0.02,7.011,15]heptadecane-5,14-diol
IUPAC Traditional name
(1R,2S,5S,7R,10R,11S,14S,15S)-14-ethyl-15-methyltetracyclo[8.7.0.02,7.011,15]heptadecane-5,14-diol
Synonyms
19-Nor-5β,17α-pregnane-3β,17-diol
17α-Ethyl-5β-estrane-3β,17β-diol
(3β,5β,17α)-19-Norpregnane-3,17-diol
CAS Number
31658-51-2
PubChem SID
164231609
PubChem CID
20837880

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC N825080 external link Add to cart
PubChem 20837880 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 20837880 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 - N825080 external link
A metabolite of Norethandrolone (N675000).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Nambara, T., et al.: Chem. Pharm. Bull., 21, 2474 (1973)
  • • Dumasia, M., et al.: Xenobiotica, 14, 647 (1973)
  • • Bi, H., et al.: J. Steroid Biochem. Mol. Biol., 42, 533 (1973)
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PATENTS

PATENTS

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INTERNET

INTERNET

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