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Treprostinil enatiomer

CAT: 0572-TRC-T719520-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-T719520-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1911575-29-5
Synonyms
Treprostinil enatiomer
Hazard Statement
No Data Available
Smiles
CCCCC[C@H](O)CC[C@@H]1[C@@H](O)C[C@H]2Cc3c(C[C@@H]12)cccc3OCC(=O)O
Molecular Formula
C23 H34 O5
Molecular Weight
390.513
InChI
InChI=1S/C23H34O5/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+/m1/s1
Additionnal Information
IUPAC name: 2-[[(1S,2S,3aR,9aR)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
Shipping Conditions
Room Temperature

Chemical Information

Treprostinil enantiomer
CAS Number1911575-29-5
PubChem CID156614132
IUPAC Name2-[[(1S,2S,3aR,9aR)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
Molecular FormulaC23H34O5
Molecular Weight390.5
XLogP4.5
Topological Polar Surface Area87
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count10
Heavy Atom Count28
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
InChI
InChI=1S/C23H34O5/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+/m1/s1
InChIKey
PAJMKGZZBBTTOY-CWVBCOCOSA-N
Chemical Structure
2D Structure
2D structure of Treprostinil enantiomer
CAS: 1911575-29-5
CID: 156614132
Formula: C23H34O5
MW: 390.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight390.5
XLogP34.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count10
Exact Mass390.24062418
Monoisotopic Mass390.24062418
Topological Polar Surface Area87 Ų
Heavy Atom Count28
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 Count1
Compound Is CanonicalizedYes

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