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Elagolix sodium 2mg

CAT: 0628-A13893-2Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0628-A13893-2Size:2 mg
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CAS Number
832720-36-2

Chemical Information

Elagolix Sodium

See also: Elagolix (has active moiety) ... View More ...

CAS Number832720-36-2
PubChem CID24785956
IUPAC Namesodium 4-[[(1R)-2-[5-(2-fluoro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanoate
Molecular FormulaC32H29F5N3NaO5
Molecular Weight653.6
Topological Polar Surface Area102
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count12
Heavy Atom Count46
Formal Charge0
Complexity1090
SMILES
CC1=C(C(=O)N(C(=O)N1CC2=C(C=CC=C2F)C(F)(F)F)C[C@@H](C3=CC=CC=C3)NCCCC(=O)[O-])C4=C(C(=CC=C4)OC)F.[Na+]
InChI
InChI=1S/C32H30F5N3O5.Na/c1-19-28(21-11-6-14-26(45-2)29(21)34)30(43)40(18-25(20-9-4-3-5-10-20)38-16-8-15-27(41)42)31(44)39(19)17-22-23(32(35,36)37)12-7-13-24(22)33;/h3-7,9-14,25,38H,8,15-18H2,1-2H3,(H,41,42);/q;+1/p-1/t25-;/m0./s1
InChIKey
DQYGXRQUFSRDCH-UQIIZPHYSA-M
Chemical Structure
2D Structure
2D structure of Elagolix Sodium
CAS: 832720-36-2
CID: 24785956
Formula: C32H29F5N3NaO5
MW: 653.6
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight653.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count12
Exact Mass653.19250613
Monoisotopic Mass653.19250613
Topological Polar Surface Area102 Ų
Heavy Atom Count46
Formal Charge0
Complexity1090
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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