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4-Hydroxyestrone-2-glutathione

CAT: 0572-TRC-H805315-2.5MGSize: 2.5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-H805315-2.5MGSize:2.5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
116840-27-8
Synonyms
L-γ-Glutamyl-S-(3,4-dihydroxy-17-oxoestra-1,3,5(10)-trien-2-yl)-L-cysteinylglycine; N-[S-(3,4-dihydroxy-17-oxoestra-1,3,5(10)-trien-2-yl)-N-L-γ-glutamyl-L-cysteinyl]Glycine;
Hazard Statement
No Data Available
Smiles
C[C@]12CC[C@H]3[C@@H](CCc4c(O)c(O)c(SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)cc34)[C@@H]1CCC2=O
Molecular Formula
C28H37N3O9S
Molecular Weight
591.67
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

4-Hydroxyestrone-2-glutathione
CAS Number116840-27-8
PubChem CID14132626
IUPAC Name(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[[(8R,9S,13S,14S)-3,4-dihydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-2-yl]sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Molecular FormulaC28H37N3O9S
Molecular Weight591.7
XLogP-1.3
Topological Polar Surface Area242
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count11
Rotatable Bond Count11
Heavy Atom Count41
Formal Charge0
Complexity1040
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C(C(=C(C=C34)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O)O
InChI
InChI=1S/C28H37N3O9S/c1-28-9-8-13-14(17(28)4-6-21(28)32)2-3-15-16(13)10-20(25(37)24(15)36)41-12-19(26(38)30-11-23(34)35)31-22(33)7-5-18(29)27(39)40/h10,13-14,17-19,36-37H,2-9,11-12,29H2,1H3,(H,30,38)(H,31,33)(H,34,35)(H,39,40)/t13-,14+,17-,18-,19-,28-/m0/s1
InChIKey
UKCFCQKNUGHMIT-ZSNSHDFUSA-N
Chemical Structure
2D Structure
2D structure of 4-Hydroxyestrone-2-glutathione
CAS: 116840-27-8
CID: 14132626
Formula: C28H37N3O9S
MW: 591.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight591.7
XLogP3-1.3
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count11
Rotatable Bond Count11
Exact Mass591.22505094
Monoisotopic Mass591.22505094
Topological Polar Surface Area242 Ų
Heavy Atom Count41
Formal Charge0
Complexity1040
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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