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53-00-9 molecular structure
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(1S,2R,5S,9S,10R,11S,15S)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-one

ChemBase ID: 170183
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-JIEICEMKSA-N

Cite this record

CBID:170183 http://www.chembase.cn/molecule-170183.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2R,5S,9S,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-α-OH-dhea
Synonyms
(3β,7α)-3,7-Dihydroxyandrost-5-en-17-one
3β,7α-Dihydroxyandrost-5-en-17-one
(-)-7α-Hydroxydehydroepiandrosterone
3β,7α-Dihydroxy-5-androsten-17-one
3β,7α-Dihydroxy-5-androstene-17-one
7-α-OH-DHEA
7α-Hydroxy-DHEA
7α-Hydroxydehydroisoandrosterone
7α-Hydroxy Dehydro Epiandrosterone
CAS Number
53-00-9
PubChem SID
164226093
PubChem CID
65517

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H825205 external link Add to cart
PubChem 65517 external link
Data Source Data ID Price
TRC
H825205 external link Add to cart Please log in.
Data Source Data ID
PubChem 65517 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 - H825205 external link
7α-Hydroxydehydroepiandrosterone (7α-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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