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α-CGRP (mouse, rat)

CAT: 0926-CRB1000889-01Size: 0.5 mgDry Ice: NoHazardous: No
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CAT#:0926-CRB1000889-01Size:0.5 mg
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CAS Number
83651-90-5
Synonyms
H-SCNTATCVTHRLAGLLSRSGGVVKDNFVPTNVGSEAF-NH2; alpha calcitonin gene-related peptide (mouse, rat) ; SCNTATCVTHRLAGLLSRSGGVVKDNFVPTNVGSEA F-amide; H-Ser-Cys-Asn-Thr-Ala-Thr-Cys-Val-Thr-His-Arg-Leu-Ala-Gly-Leu-Leu-Ser-Arg-Ser-Gly-Gly-Va l-Val-Lys-Asp-Asn-Phe-Val
Molecular Formula
C162H262N50O52S2
Molecular Weight
3,806.25 g/mol
Controlled
No

Chemical Information

CGRP (rat)
CAS Number83651-90-5
PubChem CID90479760
IUPAC Name(4S)-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(4R,7S,10S,13S,16S,19R)-19-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-16-(2-amino-2-oxoethyl)-7,13-bis[(1R)-1-hydroxyethyl]-10-methyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Molecular FormulaC162H262N50O52S2
Molecular Weight3806.3
XLogP-17.7
Topological Polar Surface Area1700
Hydrogen Bond Donor Count58
Hydrogen Bond Acceptor Count59
Rotatable Bond Count112
Heavy Atom Count266
Formal Charge0
Complexity9110
SMILES
C[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)[C@@H](C)O)CC(=O)N)NC(=O)[C@H](CO)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC2=CNC=N2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](C(C)C)C(=O)N4CCC[C@H]4C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)N)[C@@H](C)O
InChI
InChI=1S/C162H262N50O52S2/c1-71(2)49-95(184-114(225)62-177-129(233)79(17)181-138(242)96(50-72(3)4)191-136(240)91(40-32-46-174-161(169)170)186-141(245)99(54-88-59-173-70-180-88)197-158(262)127(85(23)220)211-155(259)122(77(13)14)205-150(254)108-69-266-265-68-107(201-132(236)89(164)64-213)149(253)195-101(56-111(166)222)146(250)209-124(82(20)217)156(260)183-81(19)131(235)208-125(83(21)218)159(263)202-108)139(243)192-97(51-73(5)6)140(244)200-106(67-216)148(252)187-92(41-33-47-175-162(171)172)137(241)199-104(65-214)133(237)178-60-113(224)176-61-116(227)203-120(75(9)10)154(258)206-121(76(11)12)153(257)189-90(39-30-31-45-163)135(239)196-103(58-118(230)231)143(247)194-100(55-110(165)221)142(246)193-98(53-87-37-28-25-29-38-87)144(248)207-123(78(15)16)160(264)212-48-34-42-109(212)151(255)210-126(84(22)219)157(261)198-102(57-112(167)223)145(249)204-119(74(7)8)152(256)179-63-115(226)185-105(66-215)147(251)188-93(43-44-117(228)229)134(238)182-80(18)130(234)190-94(128(168)232)52-86-35-26-24-27-36-86/h24-29,35-38,59,70-85,89-109,119-127,213-220H,30-34,39-58,60-69,163-164H2,1-23H3,(H2,165,221)(H2,166,222)(H2,167,223)(H2,168,232)(H,173,180)(H,176,224)(H,177,233)(H,178,237)(H,179,256)(H,181,242)(H,182,238)(H,183,260)(H,184,225)(H,185,226)(H,186,245)(H,187,252)(H,188,251)(H,189,257)(H,190,234)(H,191,240)(H,192,243)(H,193,246)(H,194,247)(H,195,253)(H,196,239)(H,197,262)(H,198,261)(H,199,241)(H,200,244)(H,201,236)(H,202,263)(H,203,227)(H,204,249)(H,205,254)(H,206,258)(H,207,248)(H,208,235)(H,209,250)(H,210,255)(H,211,259)(H,228,229)(H,230,231)(H4,169,170,174)(H4,171,172,175)/t79-,80-,81-,82+,83+,84+,85+,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,119-,120-,121-,122-,123-,124-,125-,126-,127-/m0/s1
InChIKey
SVAGNGUJZNLSEY-TYNJZYKVSA-N
Chemical Structure
2D Structure
2D structure of CGRP (rat)
CAS: 83651-90-5
CID: 90479760
Formula: C162H262N50O52S2
MW: 3806.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight3806.3
XLogP3-17.7
Hydrogen Bond Donor Count58
Hydrogen Bond Acceptor Count59
Rotatable Bond Count112
Exact Mass3804.8869160
Monoisotopic Mass3803.8835611
Topological Polar Surface Area1700 Ų
Heavy Atom Count266
Formal Charge0
Complexity9110
Isotope Atom Count0
Defined Atom Stereocenter Count37
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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