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Org 31258

CAT: 0013-GTR19223003-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19223003-01Size:100 mg
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Description
Org 31258 is a synthetic neuropeptide utilized in neuroscience research. It is employed in both in vitro and in vivo studies to investigate neuropeptide signaling, receptor interactions, and their roles in central nervous system function.
CAS Number
128531-63-5
Smiles
C ([C@@H] (NC ([C@@H] (NC ([C@@H] (NC ([C@@H] (NC ([C@@H] (NC (=O) [C@H]1N (C ([C@H] ([C@@H] (C) O) N) =O) CCC1) CCC (O) =O) =O) CCCCNC (C) =O) =O) CO) =O) CCC (N) =O) =O) [C@@H] (C) O) (=O) N2[C@H] (C (N[C@H] (C (N[C@H] (C (N[C@H] (C (N[C@@H] (CC (C) C) C (O) =O) =O) [C@@H] (C) O) =O) [C@H] (C) C) =O) CC (C) C) =O) CCC2
Molecular Formula
C60H102N14O21
Molecular Weight
1355.53
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Org 31258
CAS Number128531-63-5
PubChem CID195574
IUPAC Name(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid
Molecular FormulaC60H102N14O21
Molecular Weight1355.5
XLogP-6.1
Topological Polar Surface Area556
Hydrogen Bond Donor Count18
Hydrogen Bond Acceptor Count22
Rotatable Bond Count41
Heavy Atom Count95
Formal Charge0
Complexity2700
SMILES
C[C@H]([C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCNC(=O)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)O)N)O
InChI
InChI=1S/C60H102N14O21/c1-28(2)25-38(52(86)70-46(30(5)6)56(90)71-47(32(8)77)57(91)68-39(60(94)95)26-29(3)4)67-55(89)42-17-14-24-74(42)59(93)48(33(9)78)72-51(85)36(18-20-43(61)80)65-53(87)40(27-75)69-49(83)35(15-11-12-22-63-34(10)79)64-50(84)37(19-21-44(81)82)66-54(88)41-16-13-23-73(41)58(92)45(62)31(7)76/h28-33,35-42,45-48,75-78H,11-27,62H2,1-10H3,(H2,61,80)(H,63,79)(H,64,84)(H,65,87)(H,66,88)(H,67,89)(H,68,91)(H,69,83)(H,70,86)(H,71,90)(H,72,85)(H,81,82)(H,94,95)/t31-,32-,33-,35+,36+,37+,38+,39+,40+,41+,42+,45+,46+,47+,48+/m1/s1
InChIKey
OUUBPYALVBZKGP-BUXAMNFFSA-N
Chemical Structure
2D Structure
2D structure of Org 31258
CAS: 128531-63-5
CID: 195574
Formula: C60H102N14O21
MW: 1355.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1355.5
XLogP3-6.1
Hydrogen Bond Donor Count18
Hydrogen Bond Acceptor Count22
Rotatable Bond Count41
Exact Mass1354.73439632
Monoisotopic Mass1354.73439632
Topological Polar Surface Area556 Ų
Heavy Atom Count95
Formal Charge0
Complexity2700
Isotope Atom Count0
Defined Atom Stereocenter Count15
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
T33821-01Org 31258

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