Products for Research Use Only

Prostaglandin A2-biotin

CAT: 0013-GTR19264123-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19264123-01Size:50 mg
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Description
Prostaglandin A2-biotin (PGA2-biotin) is a biotin-labeled form of Prostaglandin A2. It retains the activity of inhibiting cell proliferation. Prostaglandin A2-biotin serves as an effective tool for studying the interaction between Prostaglandin A2 and cellular proteins and exploring its mechanism of inhibiting cell proliferation.
CAS Number
174545-23-4
Smiles
C (CCCC (NCCCCCNC (CCC/C=C\C[C@@H]1[C@@H] (/C=C/[C@H] (CCCCC) O) C=CC1=O) =O) =O) [C@H]2[C@@]3 ([C@] (CS2) (NC (=O) N3) [H]) [H]
Molecular Formula
C35H56N4O5S
Molecular Weight
644.91
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(Z)-N-[5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentyl]-7-[(1R,2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enamide
CAS Number174545-23-4
PubChem CID95065834
IUPAC Name(Z)-N-[5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentyl]-7-[(1R,2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enamide
Molecular FormulaC35H56N4O5S
Molecular Weight644.9
XLogP4.3
Topological Polar Surface Area162
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count6
Rotatable Bond Count23
Heavy Atom Count45
Formal Charge0
Complexity1030
SMILES
CCCCC[C@@H](/C=C/[C@H]1C=CC(=O)[C@@H]1C/C=C\CCCC(=O)NCCCCCNC(=O)CCCC[C@H]2[C@@H]3[C@H](CS2)NC(=O)N3)O
InChI
InChI=1S/C35H56N4O5S/c1-2-3-7-14-27(40)21-19-26-20-22-30(41)28(26)15-8-4-5-9-17-32(42)36-23-12-6-13-24-37-33(43)18-11-10-16-31-34-29(25-45-31)38-35(44)39-34/h4,8,19-22,26-29,31,34,40H,2-3,5-7,9-18,23-25H2,1H3,(H,36,42)(H,37,43)(H2,38,39,44)/b8-4-,21-19+/t26-,27-,28+,29-,31-,34-/m0/s1
InChIKey
CMOWJMGZBDREFB-YJTRFMRJSA-N
Chemical Structure
2D Structure
2D structure of (Z)-N-[5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentyl]-7-[(1R,2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enamide
CAS: 174545-23-4
CID: 95065834
Formula: C35H56N4O5S
MW: 644.9
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight644.9
XLogP34.3
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count6
Rotatable Bond Count23
Exact Mass644.39714207
Monoisotopic Mass644.39714207
Topological Polar Surface Area162 Ų
Heavy Atom Count45
Formal Charge0
Complexity1030
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes