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6beta-Hydroxyfluoxymesterone

CAT: 0572-TRC-H825375-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-H825375-50MGSize:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
88936-08-7
Hazard Statement
May cause cancer
Smiles
C[C@]1(O)CC[C@H]2[C@@H]3C[C@@H](O)C4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C
Molecular Formula
C20 H29 F O4
Molecular Weight
352.44
InChI
InChI=1S/C20H29FO4/c1-17-6-4-11(22)8-14(17)15(23)9-13-12-5-7-19(3,25)18(12,2)10-16(24)20(13,17)21/h8,12-13,15-16,23-25H,4-7,9-10H2,1-3H3/t12-,13-,15+,16-,17-,18-,19-,20-/m0/s1

Chemical Information

6beta-Hydroxyfluoxymesterone
CAS Number88936-08-7
PubChem CID11002660
IUPAC Name(6R,8S,9R,10S,11S,13S,14S,17S)-9-fluoro-6,11,17-trihydroxy-10,13,17-trimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
Molecular FormulaC20H29FO4
Molecular Weight352.4
XLogP1.3
Topological Polar Surface Area77.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count0
Heavy Atom Count25
Formal Charge0
Complexity662
SMILES
C[C@]12CCC(=O)C=C1[C@@H](C[C@@H]3[C@@]2([C@H](C[C@]4([C@H]3CC[C@]4(C)O)C)O)F)O
InChI
InChI=1S/C20H29FO4/c1-17-6-4-11(22)8-14(17)15(23)9-13-12-5-7-19(3,25)18(12,2)10-16(24)20(13,17)21/h8,12-13,15-16,23-25H,4-7,9-10H2,1-3H3/t12-,13-,15+,16-,17-,18-,19-,20-/m0/s1
InChIKey
SAMKMXPGYNTUIZ-SIZAIIQISA-N
Chemical Structure
2D Structure
2D structure of 6beta-Hydroxyfluoxymesterone
CAS: 88936-08-7
CID: 11002660
Formula: C20H29FO4
MW: 352.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight352.4
XLogP31.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count0
Exact Mass352.20498756
Monoisotopic Mass352.20498756
Topological Polar Surface Area77.8 Ų
Heavy Atom Count25
Formal Charge0
Complexity662
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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