(3S,6S,9S,12S,15S,18S,20R,21R,23S,26S)-26-({(2R)-3-[(Acetamidomethyl)sulfanyl]-2-aminopropanoyl}amino)-21-{[(2S,3R)-2-({(2R)-3-[(acetamidomethyl)sulfanyl]-2-aminopropanoyl}amino)-3-hydroxybutanoyl][(7 R,10S,13S)-7-amino-13-(2-carboxyethyl)-10-(4-hydroxybenzyl)-2,8,11,14-tetraoxo-5-thia-3,9,12-triazatetradecan-14-yl]amino}-3-amino-18-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-15-(carboxymethyl)-20 -hydroxy-12,23-bis[(1R)-1-hydroxyethyl]-6-(1H-indol-3-ylmethyl)-20-methyl-4,7,10,13,16,19,22,25-octaoxo-5,8,11,14,17,24-hexaazaoctacosane-1,21,28-tricarboxylic acid
[CAS# 848084-83-3]

Identification

• Name: (3S,6S,9S,12S,15S,18S,20R,21R,23S,26S)-26-({(2R)-3-[(Acetamidomethyl)sulfanyl]-2-aminopropanoyl}amino)-21-{[(2S,3R)-2-({(2R)-3-[(acetamidomethyl)sulfanyl]-2-aminopropanoyl}amino)-3-hydroxybutanoyl][(7 R,10S,13S)-7-amino-13-(2-carboxyethyl)-10-(4-hydroxybenzyl)-2,8,11,14-tetraoxo-5-thia-3,9,12-triazatetradecan-14-yl]amino}-3-amino-18-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-15-(carboxymethyl)-20 -hydroxy-12,23-bis[(1R)-1-hydroxyethyl]-6-(1H-indol-3-ylmethyl)-20-methyl-4,7,10,13,16,19,22,25-octaoxo-5,8,11,14,17,24-hexaazaoctacosane-1,21,28-tricarboxylic acid
• Synonyms: TIGAPOTIDE
• Molecular Formula: C₈₂H₁₁₉N₂₁O₃₄S₃
• Molecular Weight: 2039.14
• CAS Registry Number: 848084-83-3
• SMILES: C[C@H]([C@@H](C(=O)[C@@](C(=O)O)([C@](C)(C(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CCC(=O)O)N)O)N(C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H](CSCNC(=O)C)N)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CSCNC(=O)C)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CSCNC(=O)C)N)O
• InChI: 1S/C82H119N21O34S3/c1-35(104)63(100-72(127)51(18-22-60(115)116)93-69(124)46(84)29-138-32-90-38(4)107)67(122)82(80(135)136,103(79(134)65(37(3)106)102-71(126)48(86)31-140-34-92-40(6)109)78(133)52(19-23-61(117)118)95-74(129)54(24-41-12-14-43(110)15-13-41)97-70(125)47(85)30-139-33-91-39(5)108)81(7,137)66(121)53(26-58(88)112)96-76(131)56(27-62(119)120)99-77(132)64(36(2)105)101-73(128)50(17-20-57(87)111)94-75(130)55(98-68(123)45(83)16-21-59(113)114)25-42-28-89-49-11-9-8-10-44(42)49/h8-15,28,35-37,45-48,50-56,63-65,89,104-106,110,137H,16-27,29-34,83-86H2,1-7H3,(H2,87,111)(H2,88,112)(H,90,107)(H,91,108)(H,92,109)(H,93,124)(H,94,130)(H,95,129)(H,96,131)(H,97,125)(H,98,123)(H,99,132)(H,100,127)(H,101,128)(H,102,126)(H,113,114)(H,115,116)(H,117,118)(H,119,120)(H,135,136)/t35-,36-,37-,45+,46+,47+,48+,50+,51+,52+,53+,54+,55+,56+,63+,64+,65+,81+,82-/m1/s1
• InChIKey: BLKSUJPQQQBQJF-PHXKCVIBSA-N

Properties

• Density: 1.5±0.1g/cm³ (Cal.)
• Boiling point: 2313.3±65.0°C at 760 mmHg (Cal.)
• Flash point: 1352.9±34.3°C (Cal.)
• Refractive index: 1.626 (Cal.)