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7148-51-8 molecular structure
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(1S,2S,5S,7S,10R,11S,15R)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-13-en-5-ol

ChemBase ID: 160576
Molecular Formular: C19H30O
Molecular Mass: 274.4409
Monoisotopic Mass: 274.22966558
SMILES and InChIs

SMILES:
C1[C@@H](C[C@H]2[C@](C1)([C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)(C=CC2)C)C)O
Canonical SMILES:
O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC=C2)C)C
InChI:
InChI=1S/C19H30O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h3,9,13-17,20H,4-8,10-12H2,1-2H3/t13-,14-,15-,16-,17-,18-,19-/m0/s1
InChIKey:
KRVXMNNRSSQZJP-LOVVWNRFSA-N

Cite this record

CBID:160576 http://www.chembase.cn/molecule-160576.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2S,5S,7S,10R,11S,15R)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-13-en-5-ol
IUPAC Traditional name
16,17-androstene-3-ol
Synonyms
(3β,5α)-Androst-16-en-3-ol
5α-Androst-16-en-3β-ol
3β-Hydroxy-5α-androst-16-ene
JNF 55
NSC 65888
Androst-16-en-3-ol
CAS Number
7148-51-8
PubChem SID
162254711
PubChem CID
151449

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A637560 external link Add to cart
PubChem 151449 external link
Data Source Data ID Price
TRC
A637560 external link Add to cart Please log in.
Data Source Data ID
PubChem 151449 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.296396  H Acceptors
H Donor LogD (pH = 5.5) 4.072646 
LogD (pH = 7.4) 4.072646  Log P 4.072646 
Molar Refractivity 84.2323 cm3 Polarizability 33.20933 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 - A637560 external link
A metabolite of 16-Androstene.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Gower, D., et al.: J. Endocrinol., 47, 365 (1970)
  • • Raeside, J., et al.: Biol. Reprod., 28, 727 (1970)
  • • Pirog, E., et al.: J. Clin. Endocrinol., Metab., 84, 3217 (1970)
  • • Gilmore, W., et al.: J. Pharmacol. Exp. Ther., 308, 600 (1970)
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PATENTS

PATENTS

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INTERNET

INTERNET

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