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Fulvestrant

CAT: 0957-S1191-03Size: 100 mgDry Ice: YesHazardous: No
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CAT#:0957-S1191-03Size:100 mg
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Description
Fulvestrant is an estrogen receptor (ER) antagonist with IC50 of 0.94 nM in a cell-free assay. Fulvestrant also induces autophagy and apoptosis and has antitumor activity.
CAS Number
129453-61-8
Synonyms
ICI-182780, ZD 9238, ZM 182780
Target
Estrogen/progestogen Receptor
Activity
Endocrinology & Hormones
Molecular Formula
C32H47F5O3S
Storage Conditions
2 years -80 in solvent

Chemical Information

Fulvestrant

Fulvestrant is a 3-hydroxy steroid that is 17beta-estradiol in which the 7alpha hydrogen has been replaced by a nonyl group in which one of the hydrogens of the terminal methyl has been replaced by a (4,4,5,5,5-pentafluoropentyl)sulfinyl group. An estrogen receptor antagonist, it is used in the treatment of breast cancer. It has a role as an antineoplastic agent, an estrogen receptor antagonist and an estrogen antagonist. It is a sulfoxide, a 17beta-hydroxy steroid, a 3-hydroxy steroid and an organofluorine compound. It derives from a hydride of an estrane.

CAS Number129453-61-8
PubChem CID104741
IUPAC Name(7R,8R,9S,13S,14S,17S)-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
Molecular FormulaC32H47F5O3S
Molecular Weight606.8
XLogP9.2
Topological Polar Surface Area76.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count14
Heavy Atom Count41
Formal Charge0
Complexity854
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@@H](CC4=C3C=CC(=C4)O)CCCCCCCCCS(=O)CCCC(C(F)(F)F)(F)F
InChI
InChI=1S/C32H47F5O3S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-41(40)19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3/t22-,26-,27+,28+,29-,30+,41?/m1/s1
InChIKey
VWUXBMIQPBEWFH-WCCTWKNTSA-N
Chemical Structure
2D Structure
2D structure of Fulvestrant
CAS: 129453-61-8
CID: 104741
Formula: C32H47F5O3S
MW: 606.8
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight606.8
XLogP39.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count14
Exact Mass606.31660734
Monoisotopic Mass606.31660734
Topological Polar Surface Area76.7 Ų
Heavy Atom Count41
Formal Charge0
Complexity854
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
276530-01Fulvestrant

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