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Neuroprotectin A

CAT: 0931-TN11047-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-TN11047-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
354986-33-7
Target
Others, Antibiotic
Related Pathways
Others, Microbiology/Virology
Bioactivity
Neuroprotectin A (Complestatin A) is a cyclic peptide that safeguards cultured chicken brain neurons from excitotoxicity caused by glutamate and kainic acid.
Smiles
O=C(O)C(NC(=O)C1N(C(=O)C(NC(=O)C2NC(=O)C(NC(=O)C(NC(=O)C(=O)C3=CC(Cl)=C(O)C(Cl)=C3)CC4C(=O)NC5=CC(=CC=C54)C=6C=C2C=C(OC7=CC=C(C=C7)C1)C6O)C8=CC(Cl)=C(O)C(Cl)=C8)C9=CC(Cl)=C(O)C(Cl)=C9)C)C%10=CC=C(O)C=C%10
Molecular Formula
C61H45Cl6N7O16
Molecular Weight
1344.77
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

2-[[20,26-Bis(3,5-dichloro-4-hydroxyphenyl)-17-[[2-(3,5-dichloro-4-hydroxyphenyl)-2-oxoacetyl]amino]-37-hydroxy-28-methyl-14,18,21,24,27-pentaoxo-2-oxa-13,19,22,25,28-pentazahexacyclo[29.2.2.13,7.18,12.05,23.011,15]heptatriaconta-1(33),3,5,7(37),8(36),9,11,31,34-nonaene-29-carbonyl]amino]-2-(4-hydroxyphenyl)acetic acid
CAS Number354986-33-7
PubChem CID22833886
IUPAC Name2-[[20,26-bis(3,5-dichloro-4-hydroxyphenyl)-17-[[2-(3,5-dichloro-4-hydroxyphenyl)-2-oxoacetyl]amino]-37-hydroxy-28-methyl-14,18,21,24,27-pentaoxo-2-oxa-13,19,22,25,28-pentazahexacyclo[29.2.2.13,7.18,12.05,23.011,15]heptatriaconta-1(33),3,5,7(37),8(36),9,11,31,34-nonaene-29-carbonyl]amino]-2-(4-hydroxyphenyl)acetic acid
Molecular FormulaC61H45Cl6N7O16
Molecular Weight1344.8
XLogP8.6
Topological Polar Surface Area360
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count16
Rotatable Bond Count9
Heavy Atom Count90
Formal Charge0
Complexity2640
SMILES
CN1C(CC2=CC=C(C=C2)OC3=CC4=CC(=C3O)C5=CC6=C(C=C5)C(CC(C(=O)NC(C(=O)NC4C(=O)NC(C1=O)C7=CC(=C(C(=C7)Cl)O)Cl)C8=CC(=C(C(=C8)Cl)O)Cl)NC(=O)C(=O)C9=CC(=C(C(=C9)Cl)O)Cl)C(=O)N6)C(=O)NC(C1=CC=C(C=C1)O)C(=O)O
InChI
InChI=1S/C61H45Cl6N7O16/c1-74-43(56(83)73-48(61(88)89)24-4-7-30(75)8-5-24)12-23-2-9-31(10-3-23)90-44-21-26-13-33(50(44)77)25-6-11-32-34(54(81)68-41(32)20-25)22-42(69-59(86)49(76)29-18-39(66)53(80)40(67)19-29)55(82)70-46(27-14-35(62)51(78)36(63)15-27)57(84)71-45(26)58(85)72-47(60(74)87)28-16-37(64)52(79)38(65)17-28/h2-11,13-21,34,42-43,45-48,75,77-80H,12,22H2,1H3,(H,68,81)(H,69,86)(H,70,82)(H,71,84)(H,72,85)(H,73,83)(H,88,89)
InChIKey
ZFUGTFLRENMBAG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-[[20,26-Bis(3,5-dichloro-4-hydroxyphenyl)-17-[[2-(3,5-dichloro-4-hydroxyphenyl)-2-oxoacetyl]amino]-37-hydroxy-28-methyl-14,18,21,24,27-pentaoxo-2-oxa-13,19,22,25,28-pentazahexacyclo[29.2.2.13,7.18,12.05,23.011,15]heptatriaconta-1(33),3,5,7(37),8(36),9,11,31,34-nonaene-29-carbonyl]amino]-2-(4-hydroxyphenyl)acetic acid
CAS: 354986-33-7
CID: 22833886
Formula: C61H45Cl6N7O16
MW: 1344.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1344.8
XLogP38.6
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count16
Rotatable Bond Count9
Exact Mass1343.102444
Monoisotopic Mass1341.105395
Topological Polar Surface Area360 Ų
Heavy Atom Count90
Formal Charge0
Complexity2640
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count7
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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