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Endothelin-1 (11-21)

CAT: 1410-M41119Size: 1 EachDry Ice: NoHazardous: No
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Description
ETB endothelin receptor antagonist
CAS Number
144602-02-8
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
1409.67
Molecular Formula
C68H92N14O15S2
Notes
Research use only, not for human use.
Receptor
Endothelin Receptor

Chemical Information

Cys(11)-Cys(15)-endothelin-1 (11-21)

antagonist of endothelin B receptor

CAS Number144602-02-8
PubChem CID16130960
IUPAC Name(3S)-3-[[(2S)-2-[[(2S)-2-[[(7S,13S,16R)-16-amino-7-benzyl-10-[(4-hydroxyphenyl)methyl]-6,9,12,15-tetraoxo-13-propan-2-yl-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
Molecular FormulaC68H92N14O15S2
Molecular Weight1409.7
XLogP2.6
Topological Polar Surface Area507
Hydrogen Bond Donor Count16
Hydrogen Bond Acceptor Count19
Rotatable Bond Count30
Heavy Atom Count99
Formal Charge0
Complexity2740
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC3=CN=CN3)NC(=O)C4CSSC[C@@H](C(=O)N[C@H](C(=O)NC(C(=O)N[C@H](C(=O)N4)CC5=CC=CC=C5)CC6=CC=C(C=C6)O)C(C)C)N
InChI
InChI=1S/C68H92N14O15S2/c1-9-37(7)56(66(94)78-52(68(96)97)27-41-30-71-46-19-15-14-18-44(41)46)82-67(95)57(38(8)10-2)81-63(91)51(29-54(84)85)76-59(87)47(24-35(3)4)73-62(90)50(28-42-31-70-34-72-42)75-64(92)53-33-99-98-32-45(69)58(86)80-55(36(5)6)65(93)77-49(26-40-20-22-43(83)23-21-40)60(88)74-48(61(89)79-53)25-39-16-12-11-13-17-39/h11-23,30-31,34-38,45,47-53,55-57,71,83H,9-10,24-29,32-33,69H2,1-8H3,(H,70,72)(H,73,90)(H,74,88)(H,75,92)(H,76,87)(H,77,93)(H,78,94)(H,79,89)(H,80,86)(H,81,91)(H,82,95)(H,84,85)(H,96,97)/t37-,38-,45-,47-,48-,49?,50-,51-,52-,53?,55-,56-,57-/m0/s1
InChIKey
OETKRDJJNWJFOP-PFAVPODXSA-N
Chemical Structure
2D Structure
2D structure of Cys(11)-Cys(15)-endothelin-1 (11-21)
CAS: 144602-02-8
CID: 16130960
Formula: C68H92N14O15S2
MW: 1409.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1409.7
XLogP32.6
Hydrogen Bond Donor Count16
Hydrogen Bond Acceptor Count19
Rotatable Bond Count30
Exact Mass1408.63080063
Monoisotopic Mass1408.63080063
Topological Polar Surface Area507 Ų
Heavy Atom Count99
Formal Charge0
Complexity2740
Isotope Atom Count0
Defined Atom Stereocenter Count11
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

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H-1658.0005Endothelin-1 (11-21)
PE-89900-01Endothelin-1 (11-21) Peptide
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MBS658269-01Endothelin-1 (11-21) (IRL-1038)
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