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13489-75-3 molecular structure
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1-[(1R,2S,5S,6S,9R,11R,14S,15S,16S)-11,18-dihydroxy-14-methyl-17-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadecan-2-yl]-2-hydroxyethan-1-one

ChemBase ID: 178282
Molecular Formular: C21H32O5
Molecular Mass: 364.47578
Monoisotopic Mass: 364.22497412
SMILES and InChIs

SMILES:
C1[C@H](C[C@@H]2[C@](C1)([C@@H]1[C@@H](CC2)[C@H]2[C@]3(C[C@@H]1OC3O)[C@H](CC2)C(=O)CO)C)O
Canonical SMILES:
OCC(=O)[C@H]1CC[C@@H]2[C@@]31C[C@H](OC3O)[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@H](C2)O
InChI:
InChI=1S/C21H32O5/c1-20-7-6-12(23)8-11(20)2-3-13-14-4-5-15(16(24)10-22)21(14)9-17(18(13)20)26-19(21)25/h11-15,17-19,22-23,25H,2-10H2,1H3/t11-,12-,13+,14+,15-,17?,18-,19?,20+,21-/m1/s1
InChIKey:
JDEYOKPHRJVBQO-ZKJVGXHZSA-N

Cite this record

CBID:178282 http://www.chembase.cn/molecule-178282.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(1R,2S,5S,6S,9R,11R,14S,15S,16S)-11,18-dihydroxy-14-methyl-17-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadecan-2-yl]-2-hydroxyethan-1-one
IUPAC Traditional name
1-[(1R,2S,5S,6S,9R,11R,14S,15S,16S)-11,18-dihydroxy-14-methyl-17-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadecan-2-yl]-2-hydroxyethanone
Synonyms
(3α,5β,11β)-11,18-Epoxy-3,18,21-trihydroxypregnan-20-one
11β,18-Epoxy-3α,18,21-Τrihydroxy-5β-pregnan-20-one
3α,5β-Tetrahydro-aldosterone
Tetrahydroaldosterone
Tetrahydro Aldosterone
CAS Number
13489-75-3
PubChem SID
164234192
PubChem CID
122135

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC T293000 external link Add to cart
PubChem 122135 external link
Data Source Data ID Price
TRC
T293000 external link Add to cart Please log in.
Data Source Data ID
PubChem 122135 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.9127035  H Acceptors
H Donor LogD (pH = 5.5) 1.3776333 
LogD (pH = 7.4) 1.3776202  Log P 1.3776336 
Molar Refractivity 95.4959 cm3 Polarizability 38.424374 Å3
Polar Surface Area 86.99 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 - T293000 external link
A metabolite of Aldosterone (A514700).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Lim, P., et al.: Lancet, 353, 40 (1999)
  • • Dluhy, R., et al.: J. Clin. Endocrin. Metab., 45, 141 (1999)
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PATENTS

PATENTS

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INTERNET

INTERNET

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