37-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]acetamido}-19,34-bis(4-aminobutyl)-13,25,28-tribenzyl-31-(carbamoylmethyl)-10,16-bis(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-undecaazacyclooctatriacontane-4-carboxylic acid

• ChemBase ID: 133200
• Molecular Formular: C82H108N18O20S2
• Molecular Mass: 1729.97352
• Monoisotopic Mass: 1728.74286995
• 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)Cc1c[nH]c2c1cccc2)Cc1ccccc1)Cc1ccccc1)CC(=O)N)CCCCN)NC(=O)CNC(=O)C(Cc1ccc(cc1)O)N)C(=O)O)CO)C(C)O)Cc1ccccc1)O
• Canonical SMILES: NCCCCC1NC(=O)C(CSSCC(NC(=O)C(CO)NC(=O)C(NC(=O)C(Cc2ccccc2)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CC(=O)N)Cc1ccccc1)Cc1ccccc1)Cc1c[nH]c2c1cccc2)CCCCN)C(O)C)C(O)C)C(=O)O)NC(=O)CNC(=O)C(Cc1ccc(cc1)O)N
• 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)41-88-70(107)54(85)34-50-28-30-52(104)31-29-50)79(116)91-56(26-14-16-32-83)71(108)95-62(39-66(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(38-51-40-87-55-25-13-12-24-53(51)55)75(112)90-57(72(109)99-68)27-15-17-33-84/h3-13,18-25,28-31,40,45-46,54,56-65,68-69,87,101-104H,14-17,26-27,32-39,41-44,83-85H2,1-2H3,(H2,86,105)(H,88,107)(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)
• InChIKey: HTAVEOUQMYLKNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 37-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]acetamido}-19,34-bis(4-aminobutyl)-13,25,28-tribenzyl-31-(carbamoylmethyl)-10,16-bis(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-undecaazacyclooctatriacontane-4-carboxylic acid
• IUPAC Traditional name: 37-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]acetamido}-19,34-bis(4-aminobutyl)-13,25,28-tribenzyl-31-(carbamoylmethyl)-10,16-bis(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-undecaazacyclooctatriacontane-4-carboxylic acid
• Synonyms: GH; [Tyr1]-Somatostatin

Database IDs

• CAS Number: 59481-23-1
• MDL Number: MFCD00076768
• PubChem SID: 24899612; 162227477
• PubChem CID: 16132992

CALCULATED PROPERTIES

• Acid pKa: 2.8840387
• H Acceptors: 23
• H Donor: 23
• LogD (pH = 5.5): -11.732656
• LogD (pH = 7.4): -9.438638
• Log P: -7.483734
• Molar Refractivity: 446.8599 cm^3
• Polarizability: 176.15625 Å^3
• Polar Surface Area: 633.46 Å^2
• Rotatable Bonds: 28
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Pharmacology Properties

• Gene Information: human ... SST(6750)

Product Information

• Purity: ≥97% (HPLC)

DETAILS

Sigma Aldrich - S4633

Amino Acid Sequence
Tyr-Gly-Cys-Lys-Asn-Phe-Phe-Trp-Lys-Thr-Phe-Thr-Ser-Cys [Disulfide Bridge: 3-14]