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Type A Allatostatin III

CAT: 0931-T80916-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T80916-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
123209-96-1
Bioactivity
Type A Allatostatin III (allatostatin 3), a neuropeptide capable of crossing the blood-brain barrier and exhibiting reversibility, suppresses hormone production in juvenile female cockroaches, with applications in pesticide research [1].
Smiles
[C@@H](CC1=CC=C(O)C=C1)(NC([C@@H](NC([C@@H](NC(CNC(CN)=O)=O)CO)=O)CC(C)C)=O)C(N[C@H](C(N[C@@H](CC2=CC=CC=C2)C(NCC(N[C@@H](CC(C)C)C(N)=O)=O)=O)=O)CO)=O
Molecular Formula
C42H62N10O12
Molecular Weight
899
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

H-Gly-Gly-Ser-Leu-Tyr-Ser-Phe-Gly-Leu-NH2
CAS Number123209-96-1
PubChem CID11853852
IUPAC Name(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methylpentanamide
Molecular FormulaC42H62N10O12
Molecular Weight899.0
XLogP-1.2
Topological Polar Surface Area363
Hydrogen Bond Donor Count13
Hydrogen Bond Acceptor Count13
Rotatable Bond Count27
Heavy Atom Count64
Formal Charge0
Complexity1570
SMILES
CC(C)C[C@@H](C(=O)N)NC(=O)CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)CNC(=O)CN
InChI
InChI=1S/C42H62N10O12/c1-23(2)14-28(37(44)59)47-36(58)20-46-38(60)30(16-25-8-6-5-7-9-25)50-42(64)33(22-54)52-40(62)31(17-26-10-12-27(55)13-11-26)51-39(61)29(15-24(3)4)49-41(63)32(21-53)48-35(57)19-45-34(56)18-43/h5-13,23-24,28-33,53-55H,14-22,43H2,1-4H3,(H2,44,59)(H,45,56)(H,46,60)(H,47,58)(H,48,57)(H,49,63)(H,50,64)(H,51,61)(H,52,62)/t28-,29-,30-,31-,32-,33-/m0/s1
InChIKey
FQELVQXEBBNBAC-FSJACQRISA-N
Chemical Structure
2D Structure
2D structure of H-Gly-Gly-Ser-Leu-Tyr-Ser-Phe-Gly-Leu-NH2
CAS: 123209-96-1
CID: 11853852
Formula: C42H62N10O12
MW: 899.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight899.0
XLogP3-1.2
Hydrogen Bond Donor Count13
Hydrogen Bond Acceptor Count13
Rotatable Bond Count27
Exact Mass898.45486745
Monoisotopic Mass898.45486745
Topological Polar Surface Area363 Ų
Heavy Atom Count64
Formal Charge0
Complexity1570
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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