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CAT: 0926-SFA21196-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-SFA21196-02Size:10 mg
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CAS Number
142211-96-9
Smiles
CC (C) CC (C (=O) NC (CCC (=O) N) C (=O) NC (CC (C) C) C (=O) O) NC (=O) CNC (=O) C1CCCN1C (=O) CNC (=O) C (CCCNC (=N) N) NC (=O) C (CC2=CC=CC=C2) NC (=O) CNC (=O) C (CC3=CC=C (C=C3) O) NC (=O) CNC (=O) C (CCCNC (=N) N) NC (=O) C (C) NC (=O) C (CCCNC (=N) N) NC (=O) C (CC4=CC=CC=C4) NC (=O) C (CO) NC (=O) C (CC (C) C) NC (=O) C (CCCNC (=N) N) NC (=O) C (CCSC) NC (=O) C (CO) NC (=O) C (CCCNC (=N) N) N
Molecular Formula
C107H173N37O26S
Molecular Weight
2,425.8 g/mol
Controlled
No

Chemical Information

Chromogranin A344-364
CAS Number142211-96-9
PubChem CID16143960
IUPAC Name(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid
Molecular FormulaC107H173N37O26S
Molecular Weight2425.8
XLogP-7.7
Topological Polar Surface Area1080
Hydrogen Bond Donor Count40
Hydrogen Bond Acceptor Count33
Rotatable Bond Count85
Heavy Atom Count171
Formal Charge0
Complexity5230
SMILES
C[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)NCC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N3CCC[C@H]3C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)N
InChI
InChI=1S/C107H173N37O26S/c1-57(2)45-72(95(162)137-70(35-36-81(109)148)93(160)141-77(102(169)170)47-59(5)6)130-84(151)53-127-101(168)80-30-20-43-144(80)85(152)54-128-89(156)67(27-17-40-122-105(114)115)134-97(164)75(48-61-21-11-9-12-22-61)132-83(150)52-126-90(157)74(50-63-31-33-64(147)34-32-63)131-82(149)51-125-88(155)66(26-16-39-121-104(112)113)133-86(153)60(7)129-91(158)68(28-18-41-123-106(116)117)136-98(165)76(49-62-23-13-10-14-24-62)140-100(167)79(56-146)143-96(163)73(46-58(3)4)139-92(159)69(29-19-42-124-107(118)119)135-94(161)71(37-44-171-8)138-99(166)78(55-145)142-87(154)65(108)25-15-38-120-103(110)111/h9-14,21-24,31-34,57-60,65-80,145-147H,15-20,25-30,35-56,108H2,1-8H3,(H2,109,148)(H,125,155)(H,126,157)(H,127,168)(H,128,156)(H,129,158)(H,130,151)(H,131,149)(H,132,150)(H,133,153)(H,134,164)(H,135,161)(H,136,165)(H,137,162)(H,138,166)(H,139,159)(H,140,167)(H,141,160)(H,142,154)(H,143,163)(H,169,170)(H4,110,111,120)(H4,112,113,121)(H4,114,115,122)(H4,116,117,123)(H4,118,119,124)/t60-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-/m0/s1
InChIKey
HCEYIDADOJWYIM-DIWOTYQXSA-N
Chemical Structure
2D Structure
2D structure of Chromogranin A344-364
CAS: 142211-96-9
CID: 16143960
Formula: C107H173N37O26S
MW: 2425.8
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight2425.8
XLogP3-7.7
Hydrogen Bond Donor Count40
Hydrogen Bond Acceptor Count33
Rotatable Bond Count85
Exact Mass2425.3106748
Monoisotopic Mass2424.3073199
Topological Polar Surface Area1080 Ų
Heavy Atom Count171
Formal Charge0
Complexity5230
Isotope Atom Count0
Defined Atom Stereocenter Count17
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes