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Treprostinil Acyl-beta-D-Glucuronide

CAT: 0572-TRC-T719505-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-T719505-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
148916-53-4
Hazard Statement
No Data Available
Smiles
CCCCCC(O)CC[C@H]1[C@H](O)C[C@@H]2Cc3c(C[C@H]12)cccc3OCC(=O)O[C@@H]4OC([C@@H](O)C(O)C4O)C(=O)O
Molecular Formula
C29 H42 O11
Molecular Weight
566.637
InChI
InChI=1S/C29H42O11/c1-2-3-4-7-17(30)9-10-18-19-11-15-6-5-8-22(20(15)12-16(19)13-21(18)31)38-14-23(32)39-29-26(35)24(33)25(34)27(40-29)28(36)37/h5-6,8,16-19,21,24-27,29-31,33-35H,2-4,7,9-14H2,1H3,(H,36,37)/t16-,17?,18+,19-,21+,24?,25-,26?,27?,29+/m0/s1
Additionnal Information
IUPAC name: (3S,6S)-6-[2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Shipping Conditions
Room Temperature

Chemical Information

(3S,6S)-6-[2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CAS Number148916-53-4
PubChem CID169447278
IUPAC Name(3S,6S)-6-[2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular FormulaC29H42O11
Molecular Weight566.6
XLogP2.9
Topological Polar Surface Area183
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count11
Rotatable Bond Count13
Heavy Atom Count40
Formal Charge0
Complexity839
SMILES
CCCCCC(CC[C@H]1[C@@H](C[C@H]2[C@@H]1CC3=C(C2)C(=CC=C3)OCC(=O)O[C@H]4C(C([C@@H](C(O4)C(=O)O)O)O)O)O)O
InChI
InChI=1S/C29H42O11/c1-2-3-4-7-17(30)9-10-18-19-11-15-6-5-8-22(20(15)12-16(19)13-21(18)31)38-14-23(32)39-29-26(35)24(33)25(34)27(40-29)28(36)37/h5-6,8,16-19,21,24-27,29-31,33-35H,2-4,7,9-14H2,1H3,(H,36,37)/t16-,17?,18+,19-,21+,24?,25-,26?,27?,29+/m0/s1
InChIKey
WGYOJYLHBMLVFP-KWXFKHRRSA-N
Chemical Structure
2D Structure
2D structure of (3S,6S)-6-[2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CAS: 148916-53-4
CID: 169447278
Formula: C29H42O11
MW: 566.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight566.6
XLogP32.9
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count11
Rotatable Bond Count13
Exact Mass566.27271215
Monoisotopic Mass566.27271215
Topological Polar Surface Area183 Ų
Heavy Atom Count40
Formal Charge0
Complexity839
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count4
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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