1,6-alpha-Aminosuberic acid oxytocin
[CAS# 14317-68-1]

Identification

• Name: 1,6-alpha-Aminosuberic acid oxytocin
• Synonyms: (2S)-1-[(2S,5S,8S,11S,14S)-11-(2-Amino-2-Oxo-Ethyl)-8-(3-Amino-3-Oxo-Propyl)-2-[(4-Hydroxyphenyl)Methyl]-3,6,9,12,20-Pentaoxo-5-Sec-Butyl-1,4,7,10,13-Pentazacycloicosane-14-Carbonyl]-N-[(1S)-1-[(2-Amino-2-Oxo-Ethyl)Carbamoyl]-3-Methyl-Butyl]Pyrrolidine-2-Carboxamide; (2S)-N-[(1S)-1-[[(2-Amino-2-Oxoethyl)Amino]-Oxomethyl]-3-Methylbutyl]-1-[[(2S,5S,8S,11S,14S)-11-(2-Amino-2-Oxoethyl)-8-(3-Amino-3-Oxopropyl)-2-[(4-Hydroxyphenyl)Methyl]-3,6,9,12,20-Pentaoxo-5-Sec-Butyl-1,4,7,10,13-Pentazacycloicos-14-Yl]-Oxomethyl]-2-Pyrrolidinecarboxamide; (2S)-1-[(2S,5S,8S,11S,14S)-11-(2-Amino-2-Keto-Ethyl)-8-(3-Amino-3-Keto-Propyl)-2-(4-Hydroxybenzyl)-3,6,9,12,20-Pentaketo-5-Sec-Butyl-1,4,7,10,13-Pentazacycloicosane-14-Carbonyl]-N-[(1S)-1-[(2-Amino-2-Keto-Ethyl)Carbamoyl]-3-Methyl-Butyl]Pyrrolidine-2-Carboxamide
• Molecular Formula: C₄₅H₆₉N₁₁O₁₂
• Molecular Weight: 956.11
• CAS Registry Number: 14317-68-1
• SMILES: [C@H]1(NC(=O)[C@@H](NC(=O)CCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CCC(=O)N)CC(=O)N)C(=O)N2[C@H](C(=O)N[C@H](C(=O)NCC(=O)N)CC(C)C)CCC2)CC3=CC=C(O)C=C3)[C@H](CC)C
• InChI: 1S/C45H69N11O12/c1-5-25(4)38-44(67)51-28(17-18-34(46)58)40(63)53-32(22-35(47)59)41(64)52-29(10-7-6-8-12-37(61)50-31(42(65)55-38)21-26-13-15-27(57)16-14-26)45(68)56-19-9-11-33(56)43(66)54-30(20-24(2)3)39(62)49-23-36(48)60/h13-16,24-25,28-33,38,57H,5-12,17-23H2,1-4H3,(H2,46,58)(H2,47,59)(H2,48,60)(H,49,62)(H,50,61)(H,51,67)(H,52,64)(H,53,63)(H,54,66)(H,55,65)/t25-,28-,29-,30-,31-,32-,33-,38-/m0/s1
• InChIKey: BNUVXRORJOWJBK-DTRKZRJBSA-N

Properties

• Density: 1.216g/cm³ (Cal.)
• Boiling point: 1475.318°C at 760 mmHg (Cal.)
• Flash point: 846.042°C (Cal.)