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38753-76-6 molecular structure
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(1'S,2R,2'R,9'R,10'R,11'S,15'S)-2',15'-dimethyl-9'-sulfanylspiro[oxolane-2,14'-tetracyclo[8.7.0.02,7.011,15]heptadecan]-6'-ene-5,5'-dione

ChemBase ID: 178583
Molecular Formular: C22H30O3S
Molecular Mass: 374.5368
Monoisotopic Mass: 374.19156582
SMILES and InChIs

SMILES:
C1C(=O)C=C2[C@](C1)([C@@H]1[C@@H]([C@@H](C2)S)[C@H]2[C@](CC1)([C@]1(CC2)OC(=O)CC1)C)C
Canonical SMILES:
O=C1CC[C@]2(C(=C1)C[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]12CCC(=O)O1)C)S)C
InChI:
InChI=1S/C22H30O3S/c1-20-7-3-14(23)11-13(20)12-17(26)19-15(20)4-8-21(2)16(19)5-9-22(21)10-6-18(24)25-22/h11,15-17,19,26H,3-10,12H2,1-2H3/t15-,16-,17+,19+,20-,21-,22+/m0/s1
InChIKey:
NZCDWYJROUPYPT-NYTLBARGSA-N

Cite this record

CBID:178583 http://www.chembase.cn/molecule-178583.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1'S,2R,2'R,9'R,10'R,11'S,15'S)-2',15'-dimethyl-9'-sulfanylspiro[oxolane-2,14'-tetracyclo[8.7.0.02,7.011,15]heptadecan]-6'-ene-5,5'-dione
IUPAC Traditional name
(1'S,2R,2'R,9'R,10'R,11'S,15'S)-2',15'-dimethyl-9'-sulfanylspiro[oxolane-2,14'-tetracyclo[8.7.0.02,7.011,15]heptadecan]-6'-ene-5,5'-dione
Synonyms
(7α,17α)-17-Hydroxy-7-mercapto-3-oxo-pregn-4-ene-21-carboxylic Acid γ-Lactone
7α-Thiospirolactone
Deacetylspironolactone
Mercaptospironolactone
SC 24813
7α-Thio Spironolactone
CAS Number
38753-76-6
PubChem SID
164234493
PubChem CID
119472

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC T375000 external link Add to cart
PubChem 119472 external link
Data Source Data ID Price
TRC
T375000 external link Add to cart Please log in.
Data Source Data ID
PubChem 119472 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.996487  H Acceptors
H Donor LogD (pH = 5.5) 3.7961342 
LogD (pH = 7.4) 3.7951279  Log P 3.796147 
Molar Refractivity 104.0365 cm3 Polarizability 41.258163 Å3
Polar Surface Area 43.37 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 - T375000 external link
A metabolite of Spironolactone.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Morris, R., et al.: Eur. J. Clin. Pharmacol., 34, 233 (1988)
  • • Dasgupta, A., et al.: Am. J. Clin. Pathol., 111, 406 (1999)
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PATENTS

PATENTS

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INTERNET

INTERNET

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