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128255-45-8 molecular structure
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(2S,3S,4S,5R,6S)-6-{4-[(1Z)-1-{4-[2-(dimethylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

ChemBase ID: 171342
Molecular Formular: C32H37NO8
Molecular Mass: 563.63808
Monoisotopic Mass: 563.25191715
SMILES and InChIs

SMILES:
c1cc(ccc1O[C@@H]1O[C@H]([C@H]([C@@H]([C@@H]1O)O)O)C(=O)O)/C(=C(/CC)\c1ccccc1)/c1ccc(cc1)OCCN(C)C
Canonical SMILES:
CC/C(=C(\c1ccc(cc1)OCCN(C)C)/c1ccc(cc1)O[C@@H]1O[C@@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O)/c1ccccc1
InChI:
InChI=1S/C32H37NO8/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(15-11-21)39-19-18-33(2)3)22-12-16-24(17-13-22)40-32-29(36)27(34)28(35)30(41-32)31(37)38/h5-17,27-30,32,34-36H,4,18-19H2,1-3H3,(H,37,38)/b26-25-/t27-,28-,29+,30-,32+/m0/s1
InChIKey:
SSRNQFUJUAOPJD-RVJUPFJYSA-N

Cite this record

CBID:171342 http://www.chembase.cn/molecule-171342.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3S,4S,5R,6S)-6-{4-[(1Z)-1-{4-[2-(dimethylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
IUPAC Traditional name
(2S,3S,4S,5R,6S)-6-{4-[(1Z)-1-{4-[2-(dimethylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
Synonyms
4-[(1Z)-1-[4-[2-(Dimethylamino)ethoxy]phenyl]-2-phenyl-1-butenyl]phenyl β-D-Glucopyranosiduronic Acid
(Z)-4-[1-[4-[2-(Dimethylamino)ethoxy]phenyl]-2-phenyl-1-butenyl]phenyl β-D-Glucopyranosiduronic Acid
(Z)-4-Hydroxy Tamoxifen O-β-D-Glucuronide
CAS Number
128255-45-8
PubChem SID
164227252
PubChem CID
71749359

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC H954765 external link Add to cart
PubChem 71749359 external link
Data Source Data ID Price
TRC
H954765 external link Add to cart Please log in.
Data Source Data ID
PubChem 71749359 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.933367  H Acceptors
H Donor LogD (pH = 5.5) 1.3681712 
LogD (pH = 7.4) 1.3539306  Log P 1.3684095 
Molar Refractivity 162.4235 cm3 Polarizability 60.410072 Å3
Polar Surface Area 128.92 Å2 Rotatable Bonds 11 
Lipinski's Rule of Five false 

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 - H954765 external link
(Z)-4-Hydroxy Tamoxifen O-β-D-Glucuronide is an active metabolite of Tamoxifen (T006000).

REFERENCES

REFERENCES

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  • • Ogura, K. et al.: Biochem. Pharmacol., 71, 1358 (2006)
  • • Nishiyama, T. et al.: Biochem. Pharmacol., 63, 1817 (2006)
  • • McCague, R. et al.: Biochem. Pharmacol., 39, 1459 (2006)
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PATENTS

PATENTS

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INTERNET

INTERNET

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