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Treprostinil sodium 100mg

CAT: 0628-A21046-100Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0628-A21046-100Size:100 mg
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CAS Number
289480-64-4

Chemical Information

Acetic acid, 2-(((1R,2R,3aS,9aS)-2,3,3a,4,9,9a-hexahydro-2-hydroxy-1-((3S)-3-hydroxyoctyl)-1H-benz(f)inden-5-yl)oxy)-, sodium salt (1:1)

See also: Treprostinil (annotation moved to).

CAS Number289480-64-4
PubChem CID66624888
Molecular FormulaC23H34NaO5
Molecular Weight413.5
Topological Polar Surface Area87
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count10
Heavy Atom Count29
Formal Charge0
Complexity495
SMILES
CCCCC[C@@H](CC[C@H]1[C@@H](C[C@H]2[C@@H]1CC3=C(C2)C(=CC=C3)OCC(=O)O)O)O.[Na]
InChI
InChI=1S/C23H34O5.Na/c1-2-3-4-7-17(24)9-10-18-19-11-15-6-5-8-22(28-14-23(26)27)20(15)12-16(19)13-21(18)25;/h5-6,8,16-19,21,24-25H,2-4,7,9-14H2,1H3,(H,26,27);/t16-,17-,18+,19-,21+;/m0./s1
InChIKey
RCKWZOAISRYANP-ZSESPEEFSA-N
Chemical Structure
2D Structure
2D structure of Acetic acid, 2-(((1R,2R,3aS,9aS)-2,3,3a,4,9,9a-hexahydro-2-hydroxy-1-((3S)-3-hydroxyoctyl)-1H-benz(f)inden-5-yl)oxy)-, sodium salt (1:1)
CAS: 289480-64-4
CID: 66624888
Formula: C23H34NaO5
MW: 413.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight413.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count10
Exact Mass413.23039346
Monoisotopic Mass413.23039346
Topological Polar Surface Area87 Ų
Heavy Atom Count29
Formal Charge0
Complexity495
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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