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Org 31258

CAT: 0931-T33821-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T33821-01Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
128531-63-5
Target
Others
Related Pathways
Others
Bioactivity
Org 31258 is a Neuropeptide.
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
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

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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