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Somatostatin 1-28

CAT: 0926-ZCA31546-01Size: 1 mgDry Ice: NoHazardous: No
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CAS Number
74315-46-1
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=CNC3=CC=CC=C32) CC4=CC=CC=C4) CC5=CC=CC=C5) CC (=O) N) CCCCN) NC (=O) CNC (=O) C (C) NC (=O) C (CCCCN) NC (=O) C (CCCNC (=N) N) NC (=O) C (CCC (=O) O) NC (=O) C (CCCNC (=N) N) NC (=O) C6CCCN6C (=O) C (C) NC (=O) C (CCSC) NC (=O) C (C) NC (=O) C7CCCN7C (=O) C (CC (=O) N) NC (=O) C (CO) NC (=O) C (CC (=O) N) NC (=O) C (C) NC (=O) C (CO) N) C (=O) O) CO) C (C) O) CC8=CC=CC=C8) O
Molecular Formula
C137H207N41O39S3
Molecular Weight
3,148.6 g/mol
Controlled
No

Chemical Information

Somatostatin-28

A 28-amino acid peptide with the same biological activities of somatostatin-14 but with a 14-amino acid extension at the N-terminal. SRIF-28 is the major form of somatostatin in the GASTROINTESTINAL TRACT.

CAS Number74315-46-1
PubChem CID16133849
IUPAC Name(4R,7S,10S,13S,16S,19S,22S,25S,28S,31S,34S,37R)-37-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-4-carboxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]propanoyl]amino]acetyl]amino]-19,34-bis(4-aminobutyl)-31-(2-amino-2-oxoethyl)-13,25,28-tribenzyl-10,16-bis[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-22-(1H-indol-3-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 FormulaC137H207N41O39S3
Molecular Weight3148.6
XLogP-15.2
Topological Polar Surface Area1390
Hydrogen Bond Donor Count46
Hydrogen Bond Acceptor Count48
Rotatable Bond Count78
Heavy Atom Count220
Formal Charge0
Complexity7210
SMILES
C[C@H]([C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)CC5=CC=CC=C5)CC(=O)N)CCCCN)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]6CCCN6C(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@@H]7CCCN7C(=O)[C@H](CC(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)N)C(=O)O)CO)[C@@H](C)O)CC8=CC=CC=C8)O
InChI
InChI=1S/C137H207N41O39S3/c1-69(154-113(194)82(37-19-22-47-138)159-115(196)85(40-25-50-149-136(145)146)160-118(199)87(44-45-106(188)189)163-116(197)86(41-26-51-150-137(147)148)164-130(211)101-43-27-52-177(101)133(214)72(4)156-114(195)88(46-54-218-7)158-110(191)71(3)155-129(210)100-42-28-53-178(100)134(215)95(61-104(144)186)171-126(207)96(65-180)172-124(205)93(59-102(142)184)165-111(192)70(2)153-112(193)80(141)64-179)109(190)152-63-105(187)157-98-67-219-220-68-99(135(216)217)174-127(208)97(66-181)173-132(213)108(74(6)183)176-125(206)91(57-77-33-15-10-16-34-77)170-131(212)107(73(5)182)175-119(200)84(39-21-24-49-140)161-122(203)92(58-78-62-151-81-36-18-17-35-79(78)81)168-121(202)90(56-76-31-13-9-14-32-76)166-120(201)89(55-75-29-11-8-12-30-75)167-123(204)94(60-103(143)185)169-117(198)83(162-128(98)209)38-20-23-48-139/h8-18,29-36,62,69-74,80,82-101,107-108,151,179-183H,19-28,37-61,63-68,138-141H2,1-7H3,(H2,142,184)(H2,143,185)(H2,144,186)(H,152,190)(H,153,193)(H,154,194)(H,155,210)(H,156,195)(H,157,187)(H,158,191)(H,159,196)(H,160,199)(H,161,203)(H,162,209)(H,163,197)(H,164,211)(H,165,192)(H,166,201)(H,167,204)(H,168,202)(H,169,198)(H,170,212)(H,171,207)(H,172,205)(H,173,213)(H,174,208)(H,175,200)(H,176,206)(H,188,189)(H,216,217)(H4,145,146,149)(H4,147,148,150)/t69-,70-,71-,72-,73+,74+,80-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,107-,108-/m0/s1
InChIKey
GGYTXJNZMFRSLX-DFTNLTQTSA-N
Chemical Structure
2D Structure
2D structure of Somatostatin-28
CAS: 74315-46-1
CID: 16133849
Formula: C137H207N41O39S3
MW: 3148.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight3148.6
XLogP3-15.2
Hydrogen Bond Donor Count46
Hydrogen Bond Acceptor Count48
Rotatable Bond Count78
Exact Mass3147.4670543
Monoisotopic Mass3146.4636994
Topological Polar Surface Area1390 Ų
Heavy Atom Count220
Formal Charge0
Complexity7210
Isotope Atom Count0
Defined Atom Stereocenter Count29
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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