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S-Deoxo Fulvestrant

CAT: 0572-TRC-P227340-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-P227340-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
153004-31-0
Synonyms
S-Deoxo Fulvestrant; Estra-1,3,5(10)-triene-3,17-diol, 7-[9-[(4,4,5,5,5-pentafluoropentyl)thio]nonyl]-, (7α,17β)-; (7R,8R,9S,13S,14S,17S)-13-Methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol; S-Desox
Hazard Statement
No Data Available
Smiles
C[C@]12CC[C@H]3[C@@H]([C@H](CCCCCCCCCSCCCC(F)(F)C(F)(F)F)Cc4cc(O)ccc34)[C@@H]1CC[C@@H]2O
Molecular Formula
C32 H47 F5 O2 S
Molecular Weight
590.771
InChI
InChI=1S/C32H47F5O2S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-40-19-9-16-31(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+/m1/s1
Additionnal Information
IUPAC name: (7R,8R,9S,13S,14S,17S)-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
Shipping Conditions
Room Temperature

Chemical Information

(7alpha,17beta)-7-(9-((4,4,5,5,5-Pentafluoropentyl)thio)nonyl)estra-1,3,5(10)-triene-3,17-diol

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CAS Number153004-31-0
PubChem CID11319305
IUPAC Name(7R,8R,9S,13S,14S,17S)-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
Molecular FormulaC32H47F5O2S
Molecular Weight590.8
XLogP10.8
Topological Polar Surface Area65.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count14
Heavy Atom Count40
Formal Charge0
Complexity779
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@@H](CC4=C3C=CC(=C4)O)CCCCCCCCCSCCCC(C(F)(F)F)(F)F
InChI
InChI=1S/C32H47F5O2S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-40-19-9-16-31(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+/m1/s1
InChIKey
BVAUHWMMAVAPFK-LSVBPWPTSA-N
Chemical Structure
2D Structure
2D structure of (7alpha,17beta)-7-(9-((4,4,5,5,5-Pentafluoropentyl)thio)nonyl)estra-1,3,5(10)-triene-3,17-diol
CAS: 153004-31-0
CID: 11319305
Formula: C32H47F5O2S
MW: 590.8
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight590.8
XLogP310.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count14
Exact Mass590.32169272
Monoisotopic Mass590.32169272
Topological Polar Surface Area65.8 Ų
Heavy Atom Count40
Formal Charge0
Complexity779
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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