(E) -4-Acetoxy Tamoxifen

CAT: 0024-sc-391877Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0024-sc-391877Size:10 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

76117-70-9

Chemical Information

(E)-4-Acetoxy Tamoxifen

CAS Number	76117-70-9
PubChem CID	6263876
IUPAC Name	[4-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] acetate
Molecular Formula	C28H31NO3
Molecular Weight	429.5
XLogP	6.9
Topological Polar Surface Area	38.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	10
Heavy Atom Count	32
Formal Charge	0
Complexity	592

SMILES

CC/C(=C(/C1=CC=C(C=C1)OCCN(C)C)\C2=CC=C(C=C2)OC(=O)C)/C3=CC=CC=C3

InChI

InChI=1S/C28H31NO3/c1-5-27(22-9-7-6-8-10-22)28(24-13-17-26(18-14-24)32-21(2)30)23-11-15-25(16-12-23)31-20-19-29(3)4/h6-18H,5,19-20H2,1-4H3/b28-27+

InChIKey

SGKPMDROJNZRQJ-BYYHNAKLSA-N

Chemical Structure

2D Structure

CAS: 76117-70-9

CID: 6263876

Formula: C28H31NO3

MW: 429.5

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	429.5
XLogP3	6.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	10
Exact Mass	429.23039385
Monoisotopic Mass	429.23039385
Topological Polar Surface Area	38.8 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	592
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
sc-209909	4-Acetoxy Tamoxifen
sc-488277	(E) -4′-Hydroxy tamoxifen
sc-474053	(E) -Tamoxifen
sc-218291	(E/Z) -4,4'-Dihydroxy Tamoxifen
sc-207605	(E) -4-Hydroxy-N-desmethyl Tamoxifen
sc-474062	(E/Z) -Tamoxifen-d5
sc-488279	(E) -4-Hydroxy tamoxifen O-β-D-glucuronide
sc-210192	4'-Hydroxy Tamoxifen
sc-210192A	4'-Hydroxy Tamoxifen
sc-218292	(E/Z) -4,4'-Dihydroxy-N-desmethyl Tamoxifen Hydrochloride