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Aganepag ethanediol

CAT: 0013-GTR19195863-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19195863-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Aganepag ethanediol
CAS Number
1192760-33-0
Smiles
C (CCC=1SC (C (OCCO) =O) =CC1) [C@@H]2N (C (=O) CC2) C3=CC=C ([C@H] (CCCCC) O) C=C3
Molecular Formula
C26H35NO5S
Molecular Weight
473.63
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Aganepag Ethanediol
CAS Number1192760-33-0
PubChem CID44469606
IUPAC Name2-hydroxyethyl 5-[3-[(2S)-1-[4-[(1S)-1-hydroxyhexyl]phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate
Molecular FormulaC26H35NO5S
Molecular Weight473.6
XLogP4.8
Topological Polar Surface Area115
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count14
Heavy Atom Count33
Formal Charge0
Complexity609
SMILES
CCCCC[C@@H](C1=CC=C(C=C1)N2[C@H](CCC2=O)CCCC3=CC=C(S3)C(=O)OCCO)O
InChI
InChI=1S/C26H35NO5S/c1-2-3-4-8-23(29)19-9-11-21(12-10-19)27-20(13-16-25(27)30)6-5-7-22-14-15-24(33-22)26(31)32-18-17-28/h9-12,14-15,20,23,28-29H,2-8,13,16-18H2,1H3/t20-,23-/m0/s1
InChIKey
VTFVKRFGCDQSBY-REWPJTCUSA-N
Chemical Structure
2D Structure
2D structure of Aganepag Ethanediol
CAS: 1192760-33-0
CID: 44469606
Formula: C26H35NO5S
MW: 473.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight473.6
XLogP34.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count14
Exact Mass473.22359439
Monoisotopic Mass473.22359439
Topological Polar Surface Area115 Ų
Heavy Atom Count33
Formal Charge0
Complexity609
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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