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ICI 182,780

CAT: 0024-sc-203435Size: 1 mgDry Ice: NoHazardous: No
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CAS Number
129453-61-8

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Fulvestrant is a 3-hydroxy steroid that is 17beta-estradiol in which the 7alpha hydrogen has been replaced by a nonyl group in which one of the hydrogens of the terminal methyl has been replaced by a (4,4,5,5,5-pentafluoropentyl)sulfinyl group.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
Loading 3D structure...
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

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