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2681-45-0 molecular structure
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[(1S,2S,5R,7R,10R,11S,15S)-2,15-dimethyl-14-oxotetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl]oxidanesulfonic acid sodium

ChemBase ID: 132282
Molecular Formular: C19H30NaO5S
Molecular Mass: 393.49327
Monoisotopic Mass: 393.17116434
SMILES and InChIs

SMILES:
C[C@]12CC[C@H](C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)OS(=O)(=O)O.[Na]
Canonical SMILES:
O=C1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@H](C2)OS(=O)(=O)O.[Na]
InChI:
InChI=1S/C19H30O5S.Na/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18;/h12-16H,3-11H2,1-2H3,(H,21,22,23);/t12-,13-,14+,15+,16+,18+,19+;/m1./s1
InChIKey:
FIQFEPBTTJDSMK-DXUXAWASSA-N

Cite this record

CBID:132282 http://www.chembase.cn/molecule-132282.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(1S,2S,5R,7R,10R,11S,15S)-2,15-dimethyl-14-oxotetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl]oxidanesulfonic acid sodium
IUPAC Traditional name
[(1S,2S,5R,7R,10R,11S,15S)-2,15-dimethyl-14-oxotetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl]oxidanesulfonic acid sodium
Synonyms
3α-Hydroxy-5β-androstan-17-one 3-sulfate
5β-Androstan-3α-ol-17-one 3-sulfate
Etiocholan-3α-ol-17-one sulfate sodium salt
CAS Number
2681-45-0
PubChem SID
162226559
PubChem CID
71308538

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
E7875 external link Add to cart Please log in.
Data Source Data ID
PubChem 71308538 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -1.3307185  H Acceptors
H Donor LogD (pH = 5.5) 1.4458867 
LogD (pH = 7.4) 1.4458717  Log P 3.8222704 
Molar Refractivity 93.8007 cm3 Polarizability 38.24276 Å3
Polar Surface Area 80.67 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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