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2487-48-1 molecular structure
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(1S,2R,5S,9R,10R,11S,15S)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-one

ChemBase ID: 170184
Molecular Formular: C19H28O3
Molecular Mass: 304.42382
Monoisotopic Mass: 304.20384476
SMILES and InChIs

SMILES:
C1[C@@H](CC2=C[C@@H]([C@@H]3[C@@H]([C@]2(C1)C)CC[C@]1([C@H]3CCC1=O)C)O)O
Canonical SMILES:
O[C@H]1CC[C@]2(C(=C[C@@H]([C@@H]3[C@@H]2CC[C@]2([C@H]3CCC2=O)C)O)C1)C
InChI:
InChI=1S/C19H28O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h10,12-15,17,20-21H,3-9H2,1-2H3/t12-,13-,14-,15-,17-,18-,19-/m0/s1
InChIKey:
OLPSAOWBSPXZEA-GCNMQWDSSA-N

Cite this record

CBID:170184 http://www.chembase.cn/molecule-170184.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2R,5S,9R,10R,11S,15S)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-one
IUPAC Traditional name
7-β-OH-dhea
Synonyms
(3β,7β)-3,7-Dihydroxyandrost-5-en-17-one
3β,7β-Hydroxyandrost-5-en-17-one
3β,7β-Dihydroxy-5-androsten-17-one
3β,7β-Dihydroxy-5-androstene-17-one
7-β-OH-DHEA
7β-Hydroxy-DHEA
7β-Hydroxydehydroepiandrosterone
Androst-5-en-17-one-3β,7β-diol
Androst-5-ene-17-one-3β,7β-diol
Androst-5-ene-3β,7β-diol-17-one
7β-Hydroxy Dehydro Epiandrosterone
CAS Number
2487-48-1
PubChem SID
164226094
PubChem CID
9817954

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H825206 external link Add to cart
PubChem 9817954 external link
Data Source Data ID Price
TRC
H825206 external link Add to cart Please log in.
Data Source Data ID
PubChem 9817954 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.204233  H Acceptors
H Donor LogD (pH = 5.5) 2.2088475 
LogD (pH = 7.4) 2.2088478  Log P 2.2088478 
Molar Refractivity 86.0974 cm3 Polarizability 33.878315 Å3
Polar Surface Area 57.53 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 - H825206 external link
7β-Hydroxydehydroepiandrosterone (7β-OH DHEA) is the main metabolite of Dehydroepiandrosterone (DHEA) (D229585).

REFERENCES

REFERENCES

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  • • Smuga, D.A., et al.: Steroids, 75, 1146 (2010)
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PATENTS

PATENTS

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INTERNET

INTERNET

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