Isotocin
[CAS# 550-21-0]

Identification

• Name: Isotocin
• Synonyms: (2S)-1-[(4R,7S,10S,16S,19R)-19-Amino-7-(2-Amino-2-Oxo-Ethyl)-10-(Hydroxymethyl)-16-[(4-Hydroxyphenyl)Methyl]-6,9,12,15,18-Pentaoxo-13-Sec-Butyl-1,2-Dithia-5,8,11,14,17-Pentazacycloicosane-4-Carbonyl]-N-[(1S,2S)-1-[(2-Amino-2-Oxo-Ethyl)Carbamoyl]-2-Methyl-Butyl]Pyrrolidine-2-Carboxamide; (2S)-1-[[(4R,7S,10S,16S,19R)-19-Amino-7-(2-Amino-2-Oxoethyl)-10-(Hydroxymethyl)-16-[(4-Hydroxyphenyl)Methyl]-6,9,12,15,18-Pentaoxo-13-Sec-Butyl-1,2-Dithia-5,8,11,14,17-Pentazacycloicos-4-Yl]-Oxomethyl]-N-[(1S,2S)-1-[[(2-Amino-2-Oxoethyl)Amino]-Oxomethyl]-2-Methylbutyl]-2-Pyrrolidinecarboxamide; (2S)-1-[(4R,7S,10S,16S,19R)-19-Amino-7-(2-Amino-2-Keto-Ethyl)-16-(4-Hydroxybenzyl)-6,9,12,15,18-Pentaketo-10-Methylol-13-Sec-Butyl-1,2-Dithia-5,8,11,14,17-Pentazacycloicosane-4-Carbonyl]-N-[(1S,2S)-1-[(2-Amino-2-Keto-Ethyl)Carbamoyl]-2-Methyl-Butyl]Pyrrolidine-2-Carboxamide
• Molecular Formula: C₄₁H₆₃N₁₁O₁₂S₂
• Molecular Weight: 966.14
• CAS Registry Number: 550-21-0
• SMILES: [C@@H]3(N(C(=O)[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(NC(=O)[C@@H](NC(=O)[C@@H](N)CSSC1)CC2=CC=C(O)C=C2)[C@H](CC)C)CO)CC(=O)N)CCC3)C(=O)N[C@H](C(=O)NCC(=O)N)[C@H](CC)C
• InChI: 1S/C41H63N11O12S2/c1-5-20(3)32(39(62)45-16-31(44)56)51-38(61)29-8-7-13-52(29)41(64)28-19-66-65-18-24(42)34(57)46-25(14-22-9-11-23(54)12-10-22)36(59)50-33(21(4)6-2)40(63)48-27(17-53)37(60)47-26(15-30(43)55)35(58)49-28/h9-12,20-21,24-29,32-33,53-54H,5-8,13-19,42H2,1-4H3,(H2,43,55)(H2,44,56)(H,45,62)(H,46,57)(H,47,60)(H,48,63)(H,49,58)(H,50,59)(H,51,61)/t20-,21-,24-,25-,26-,27-,28-,29-,32-,33?/m0/s1
• InChIKey: XMINXPSYULINQV-WZONHCQSSA-N