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31658-44-3 molecular structure
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(1R,2S,7R,10R,11S,14S,15S)-14-ethyl-14-hydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-one

ChemBase ID: 167685
Molecular Formular: C20H32O2
Molecular Mass: 304.46688
Monoisotopic Mass: 304.24023026
SMILES and InChIs

SMILES:
C1C(=O)C[C@@H]2[C@H](C1)[C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)([C@@](CC2)(CC)O)C
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]1CCC(=O)C2
InChI:
InChI=1S/C20H32O2/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/h13,15-18,22H,3-12H2,1-2H3/t13-,15+,16-,17-,18+,19+,20+/m1/s1
InChIKey:
IOLODVBMNDJVOP-UIUSIFNCSA-N

Cite this record

CBID:167685 http://www.chembase.cn/molecule-167685.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,2S,7R,10R,11S,14S,15S)-14-ethyl-14-hydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-one
IUPAC Traditional name
(1R,2S,7R,10R,11S,14S,15S)-14-ethyl-14-hydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-one
Synonyms
(5β,17α)-17-Hydroxy-19-norpregnan-3-one
17-Hydroxy-19-Nor-5β,17α-pregnan-3-one
17β-Hydroxy-17α-ethyl-5β-estran-3-one
4,5β-Dihydro Norethandrolone
CAS Number
31658-44-3
PubChem SID
162261818
PubChem CID
71316185

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D449385 external link Add to cart
PubChem 71316185 external link
Data Source Data ID Price
TRC
D449385 external link Add to cart Please log in.
Data Source Data ID
PubChem 71316185 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.914309  LogD (pH = 7.4) 3.9143095 
Log P 3.9143095  Molar Refractivity 88.2902 cm3
Polarizability 35.343018 Å3 Polar Surface Area 37.3 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 - D449385 external link
A metabolite of the synthetic anabolic steroid 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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