(2S)-6-amino-2-[[(1R,4S,7S,10S,13R,18R,21S,27S,30R,33S,36S,39R,42S,45S,54S)-13-amino-21-(2-amino-2-oxoethyl)-7-(3-amino-3-oxopropyl)-54-benzyl-27-(carboxymethyl)-33-(hydroxymethyl)-36-(1H-indol-3-ylmethyl)-57-methylidene-42-(2-methylpropyl)-3,6,9,12,20,23,26,29,32,35,38,41,44,50,53,56,59-heptadecaoxo-10-propan-2-yl-15,61,65-trithia-2,5,8,11,19,22,25,28,31,34,37,40,43,49,52,55,58-heptadecazatetracyclo[37.20.4.34,30.045,49]hexahexacontane-18-carbonyl]amino]hexanoic acid

Base Information

• Chemical Name: (2S)-6-amino-2-[[(1R,4S,7S,10S,13R,18R,21S,27S,30R,33S,36S,39R,42S,45S,54S)-13-amino-21-(2-amino-2-oxoethyl)-7-(3-amino-3-oxopropyl)-54-benzyl-27-(carboxymethyl)-33-(hydroxymethyl)-36-(1H-indol-3-ylmethyl)-57-methylidene-42-(2-methylpropyl)-3,6,9,12,20,23,26,29,32,35,38,41,44,50,53,56,59-heptadecaoxo-10-propan-2-yl-15,61,65-trithia-2,5,8,11,19,22,25,28,31,34,37,40,43,49,52,55,58-heptadecazatetracyclo[37.20.4.34,30.045,49]hexahexacontane-18-carbonyl]amino]hexanoic acid
• CAS No.: 88201-41-6
• Molecular Formula: C85H121 N23 O25 S3
• Molecular Weight: 1961.2
• DSSTox Substance ID: DTXSID30236890
• Wikidata: Q83118994
• Mol file: 88201-41-6.mol

Synonyms:SCHEMBL8733400;DTXSID30236890

Chemical Property of (2S)-6-amino-2-[[(1R,4S,7S,10S,13R,18R,21S,27S,30R,33S,36S,39R,42S,45S,54S)-13-amino-21-(2-amino-2-oxoethyl)-7-(3-amino-3-oxopropyl)-54-benzyl-27-(carboxymethyl)-33-(hydroxymethyl)-36-(1H-indol-3-ylmethyl)-57-methylidene-42-(2-methylpropyl)-3,6,9,12,20,23,26,29,32,35,38,41,44,50,53,56,59-heptadecaoxo-10-propan-2-yl-15,61,65-trithia-2,5,8,11,19,22,25,28,31,34,37,40,43,49,52,55,58-heptadecazatetracyclo[37.20.4.34,30.045,49]hexahexacontane-18-carbonyl]amino]hexanoic acid

Chemical Property:

• XLogP3: -9
• Hydrogen Bond Donor Count: 25
• Hydrogen Bond Acceptor Count: 30
• Rotatable Bond Count: 22
• Exact Mass: 1959.8066100
• Heavy Atom Count: 136
• Complexity: 4320

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(C)CC1C(=O)NC2CCSCC(C(=O)NC(=C)C(=O)NC(C(=O)NCC(=O)N3CCCC3C(=O)N1)CC4=CC=CC=C4)NC(=O)C5CSCC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(CCSCC(C(=O)NC(C(=O)NC(C(=O)N5)CCC(=O)N)C(C)C)N)C(=O)NC(CCCCN)C(=O)O)CC(=O)N)CC(=O)O)NC(=O)C(NC(=O)C(NC2=O)CC6=CNC7=CC=CC=C76)CO
• Isomeric SMILES: CC(C)C[C@H]1C(=O)N[C@@H]2CCSC[C@@H](C(=O)NC(=C)C(=O)N[C@H](C(=O)NCC(=O)N3CCC[C@H]3C(=O)N1)CC4=CC=CC=C4)NC(=O)[C@H]5CSC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](CCSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N5)CCC(=O)N)C(C)C)N)C(=O)N[C@@H](CCCCN)C(=O)O)CC(=O)N)CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)CC6=CNC7=CC=CC=C76)CO