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131320-06-4 molecular structure
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sodium (1S,2R,5R,10S,11S,15S)-14-[(1S)-1-hydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl sulfate

ChemBase ID: 167470
Molecular Formular: C21H33NaO5S
Molecular Mass: 420.53849
Monoisotopic Mass: 420.19463944
SMILES and InChIs

SMILES:
C1[C@H](CC2=CC[C@@H]3[C@@H]([C@]2(C1)C)CC[C@]1([C@H]3CCC1[C@@H](O)C)C)OS(=O)(=O)[O-].[Na+]
Canonical SMILES:
C[C@@H](C1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@H](C2)OS(=O)(=O)[O-])O.[Na+]
InChI:
InChI=1S/C21H34O5S.Na/c1-13(22)17-6-7-18-16-5-4-14-12-15(26-27(23,24)25)8-10-20(14,2)19(16)9-11-21(17,18)3;/h4,13,15-19,22H,5-12H2,1-3H3,(H,23,24,25);/q;+1/p-1/t13-,15+,16-,17?,18-,19-,20-,21+;/m0./s1
InChIKey:
JLKPXOMJAHGBHE-KRTOWHFASA-M

Cite this record

CBID:167470 http://www.chembase.cn/molecule-167470.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium (1S,2R,5R,10S,11S,15S)-14-[(1S)-1-hydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl sulfate
IUPAC Traditional name
sodium (1S,2R,5R,10S,11S,15S)-14-[(1S)-1-hydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl sulfate
Synonyms
(3β,20S)-Pregn-5-ene-3,20-diol 3-(Hydrogen Sulfate) Sodium
Pregn-5-ene-3β,20α-diol 3-(Hydrogen Sulfate) Sodium
5-Pregnene-20α-ol 3β-Sulfate Sodium
Dihydropregnenolone 3-Sulfate Sodium
Pregnenediol Sulfate Sodium
20α-Dihydro Pregnenolone 3-Sulfate Sodium Salt
CAS Number
131320-06-4
PubChem SID
162261603
PubChem CID
71316096

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC D446405 external link Add to cart
PubChem 71316096 external link
Data Source Data ID Price
TRC
D446405 external link Add to cart Please log in.
Data Source Data ID
PubChem 71316096 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -1.534576  H Acceptors
H Donor LogD (pH = 5.5) 1.0524586 
LogD (pH = 7.4) 1.0524448  Log P 2.059252 
Molar Refractivity 103.6549 cm3 Polarizability 42.093475 Å3
Polar Surface Area 86.66 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 - D446405 external link
20α-Dihydro Pregnenolone 3-Sulfate is a metabolite of Pregnenolone (P712200).

REFERENCES

REFERENCES

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  • • Axelson, M., et al.: J. Steroid Biochem., 14, 155 (1981)
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PATENTS

PATENTS

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INTERNET

INTERNET

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