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J 628

CAT: 0013-GTR19200196-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19200196-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
J 628 is a synthetic impeded estrogen analog with postcoital antifertility properties. It is used in research to study estrogen receptor modulation and reproductive biology, with applications in both in vitro binding assays and in vivo models of fertility regulation.
CAS Number
65323-80-0
Field of Research
Metabolism Research
Smiles
C (C) [C@@]12[C@] ([C@]3 ([C@] (CC1) (C=4C (CC3) =CC (OS (N (C) C) (=O) =O) =CC4) [H]) [H]) (CC[C@]2 (C#C) O) [H]
Molecular Formula
C23H31NO4S
Molecular Weight
417.56
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

[(8R,9S,14S)-13-ethyl-17-ethynyl-17-hydroxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] N,N-dimethylsulfamate
CAS Number65323-80-0
PubChem CID3036213
IUPAC Name[(8R,9S,14S)-13-ethyl-17-ethynyl-17-hydroxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] N,N-dimethylsulfamate
Molecular FormulaC23H31NO4S
Molecular Weight417.6
XLogP3.8
Topological Polar Surface Area75.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count29
Formal Charge0
Complexity780
SMILES
CCC12CC[C@H]3[C@H]([C@@H]1CCC2(C#C)O)CCC4=C3C=CC(=C4)OS(=O)(=O)N(C)C
InChI
InChI=1S/C23H31NO4S/c1-5-22-13-11-19-18-10-8-17(28-29(26,27)24(3)4)15-16(18)7-9-20(19)21(22)12-14-23(22,25)6-2/h2,8,10,15,19-21,25H,5,7,9,11-14H2,1,3-4H3/t19-,20-,21+,22?,23?/m1/s1
InChIKey
ZBACBJUPJKFZST-OKXYMDNISA-N
Chemical Structure
2D Structure
2D structure of [(8R,9S,14S)-13-ethyl-17-ethynyl-17-hydroxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] N,N-dimethylsulfamate
CAS: 65323-80-0
CID: 3036213
Formula: C23H31NO4S
MW: 417.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight417.6
XLogP33.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass417.19737964
Monoisotopic Mass417.19737964
Topological Polar Surface Area75.2 Ų
Heavy Atom Count29
Formal Charge0
Complexity780
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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