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Caloxin 2A1

CAT: 0013-GTR19259665-05Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19259665-05Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Caloxin 2A1 is an extracellular plasma membrane Ca2+-ATPase (PMCA) peptide inhibitor. Caloxin 2A1 does not affect basal Mg2+-ATPase or Na+-K+-ATPase.
CAS Number
350670-85-8
Purity
>98% (HPLC)
Solubility
DMSO : ≥ 100 mg/mL (67.64 mM; )
Molecular Formula
C64H91N19O22
Molecular Weight
1478.55
Storage Conditions
Storage temperature: -20°C. Stability: ≥ 2 years
Notes
For research use only.

Chemical Information

Caloxin 2A1 (TFA)
CAS Number350670-85-8
PubChem CID145707883
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-N-[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]butanediamide;2,2,2-trifluoroacetic acid
Molecular FormulaC66H92F3N19O24
Molecular Weight1592.5
Topological Polar Surface Area699
Hydrogen Bond Donor Count23
Hydrogen Bond Acceptor Count28
Rotatable Bond Count41
Heavy Atom Count112
Formal Charge0
Complexity3210
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CO)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N5CCC[C@H]5C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)NCC(=O)N)N.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C64H91N19O22.C2HF3O2/c1-31(2)52(68)62(103)81-44(30-88)57(98)74-37(21-48(66)90)55(96)78-41(27-85)56(97)73-36(20-47(65)89)54(95)76-39(19-33-22-69-35-13-7-6-12-34(33)35)64(105)83-17-9-15-46(83)61(102)79-42(28-86)58(99)75-38(18-32-10-4-3-5-11-32)63(104)82-16-8-14-45(82)60(101)80-43(29-87)59(100)77-40(26-84)53(94)72-25-51(93)71-24-50(92)70-23-49(67)91;3-2(4,5)1(6)7/h3-7,10-13,22,31,36-46,52,69,84-88H,8-9,14-21,23-30,68H2,1-2H3,(H2,65,89)(H2,66,90)(H2,67,91)(H,70,92)(H,71,93)(H,72,94)(H,73,97)(H,74,98)(H,75,99)(H,76,95)(H,77,100)(H,78,96)(H,79,102)(H,80,101)(H,81,103);(H,6,7)/t36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,52-;/m0./s1
InChIKey
WWVYZHSQQMQNOR-HPUWVREWSA-N
Chemical Structure
2D Structure
2D structure of Caloxin 2A1 (TFA)
CAS: 350670-85-8
CID: 145707883
Formula: C66H92F3N19O24
MW: 1592.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1592.5
Hydrogen Bond Donor Count23
Hydrogen Bond Acceptor Count28
Rotatable Bond Count41
Exact Mass1591.65146936
Monoisotopic Mass1591.65146936
Topological Polar Surface Area699 Ų
Heavy Atom Count112
Formal Charge0
Complexity3210
Isotope Atom Count0
Defined Atom Stereocenter Count12
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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