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1048953-96-3 molecular structure
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[(5R,6S)-6-phenyl-5-{4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-5,6,7,8-tetrahydronaphthalen-2-yl]oxidanesulfonic acid

ChemBase ID: 172233
Molecular Formular: C28H31NO5S
Molecular Mass: 493.61444
Monoisotopic Mass: 493.1922941
SMILES and InChIs

SMILES:
c1c(cc2c(c1)[C@H]([C@H](CC2)c1ccccc1)c1ccc(cc1)OCCN1CCCC1)OS(=O)(=O)O
Canonical SMILES:
OS(=O)(=O)Oc1ccc2c(c1)CC[C@@H]([C@@H]2c1ccc(cc1)OCCN1CCCC1)c1ccccc1
InChI:
InChI=1S/C28H31NO5S/c30-35(31,32)34-25-13-15-27-23(20-25)10-14-26(21-6-2-1-3-7-21)28(27)22-8-11-24(12-9-22)33-19-18-29-16-4-5-17-29/h1-3,6-9,11-13,15,20,26,28H,4-5,10,14,16-19H2,(H,30,31,32)/t26-,28+/m1/s1
InChIKey:
NXQINUGCNDMKEW-IAPPQJPRSA-N

Cite this record

CBID:172233 http://www.chembase.cn/molecule-172233.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(5R,6S)-6-phenyl-5-{4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-5,6,7,8-tetrahydronaphthalen-2-yl]oxidanesulfonic acid
IUPAC Traditional name
[(5R,6S)-6-phenyl-5-{4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-5,6,7,8-tetrahydronaphthalen-2-yl]oxidanesulfonic acid
Synonyms
(5R,6S)-5,6,7,8-Tetrahydro-6-phenyl-5-[4-[2-(1-pyrrolidinyl)ethoxy]phenyl]-2-naphthalenol 2-(Hydrogen Sulfate)
Lasofoxifene Sulfate
CAS Number
1048953-96-3
PubChem SID
164228143
PubChem CID
71749754

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC L176520 external link Add to cart
PubChem 71749754 external link
Data Source Data ID Price
TRC
L176520 external link Add to cart Please log in.
Data Source Data ID
PubChem 71749754 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -1.8057393  H Acceptors
H Donor LogD (pH = 5.5) 4.2771277 
LogD (pH = 7.4) 4.2679844  Log P 4.2772417 
Molar Refractivity 136.8234 cm3 Polarizability 53.713974 Å3
Polar Surface Area 76.07 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 - L176520 external link
A metabolite of Lasofoxifene (L176500) in humans.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Monks, T., et al.: Toxicol. Appl. Pharmacol., 112, 2 (1992)
  • • Luisetto, G., et al.: Bone Miner., 22, 9 (1992)
  • • Rosati, R., et al.: J. Med. Chem., 41, 2928 (1992)
  • • Mattiuz, E., et al.: Drug Metab. Dispos., 31, 88 (1992)
  • • Kamel, A., et al.: Curr Drug. Metab.
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PATENTS

PATENTS

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INTERNET

INTERNET

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