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[Tyr1]-Somatostatin

CAT: 0926-PSI-4038-VSize: 0.5 mgDry Ice: NoHazardous: No
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CAT#:0926-PSI-4038-VSize:0.5 mg
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CAS Number
59481-23-1
Synonyms
Tyr-Gly-Cys-Lys-Asn-Phe-Phe-Trp-Lys-Thr-Phe-Thr-Ser-Cys
Smiles
CC (C1C (=O) NC (C (=O) NC (C (=O) NC (C (=O) NC (CSSCC (C (=O) NC (C (=O) NC (C (=O) NC (C (=O) NC (C (=O) NC (C (=O) NC (C (=O) N1) CCCCN) CC2=CC3=CC=CC=C3N2) CC4=CC=CC=C4) CC5=CC=CC=C5) CC (=O) N) CCCCN) NC (=O) CNC (=O) C (CC6=CC=C (C=C6) O) N) C (=O) O) CO) C (C) O) CC7=CC=CC=C7) O
Molecular Formula
C82H108N18O20S2
Molecular Weight
1,730 g/mol
Controlled
No

Chemical Information

Somatostatin, N-tyr(1)-
CAS Number59481-23-1
PubChem CID16130983
IUPAC Name(7S,13R,19R,22S,25S,31S,34S,37S)-19,34-bis(4-aminobutyl)-37-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-31-(2-amino-2-oxoethyl)-13,25,28-tribenzyl-10,16-bis[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-22-(1H-indol-2-ylmethyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriacontane-4-carboxylic acid
Molecular FormulaC82H108N18O20S2
Molecular Weight1730.0
XLogP-1.8
Topological Polar Surface Area684
Hydrogen Bond Donor Count23
Hydrogen Bond Acceptor Count25
Rotatable Bond Count28
Heavy Atom Count122
Formal Charge0
Complexity3440
SMILES
C[C@H](C1C(=O)N[C@@H](C(=O)NC(C(=O)N[C@H](C(=O)NC(CSSC[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N1)CCCCN)CC2=CC3=CC=CC=C3N2)CC4=CC=CC=C4)CC5=CC=CC=C5)CC(=O)N)CCCCN)NC(=O)CNC(=O)[C@H](CC6=CC=C(C=C6)O)N)C(=O)O)CO)[C@@H](C)O)CC7=CC=CC=C7)O
InChI
InChI=1S/C82H108N18O20S2/c1-45(102)68-80(117)96-60(37-49-22-10-5-11-23-49)77(114)100-69(46(2)103)81(118)97-63(42-101)78(115)98-65(82(119)120)44-122-121-43-64(89-67(106)41-87-70(107)54(85)34-50-28-30-53(104)31-29-50)79(116)91-56(26-14-16-32-83)71(108)95-62(40-66(86)105)76(113)93-58(35-47-18-6-3-7-19-47)73(110)92-59(36-48-20-8-4-9-21-48)74(111)94-61(39-52-38-51-24-12-13-25-55(51)88-52)75(112)90-57(72(109)99-68)27-15-17-33-84/h3-13,18-25,28-31,38,45-46,54,56-65,68-69,88,101-104H,14-17,26-27,32-37,39-44,83-85H2,1-2H3,(H2,86,105)(H,87,107)(H,89,106)(H,90,112)(H,91,116)(H,92,110)(H,93,113)(H,94,111)(H,95,108)(H,96,117)(H,97,118)(H,98,115)(H,99,109)(H,100,114)(H,119,120)/t45-,46-,54+,56+,57-,58?,59+,60-,61+,62+,63+,64-,65?,68?,69?/m1/s1
InChIKey
HKWVRZAGMOSZAK-QHJNDZJOSA-N
Chemical Structure
2D Structure
2D structure of Somatostatin, N-tyr(1)-
CAS: 59481-23-1
CID: 16130983
Formula: C82H108N18O20S2
MW: 1730.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1730.0
XLogP3-1.8
Hydrogen Bond Donor Count23
Hydrogen Bond Acceptor Count25
Rotatable Bond Count28
Exact Mass1728.74287025
Monoisotopic Mass1728.74287025
Topological Polar Surface Area684 Ų
Heavy Atom Count122
Formal Charge0
Complexity3440
Isotope Atom Count0
Defined Atom Stereocenter Count11
Undefined Atom Stereocenter Count4
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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