1-(L-2-hydroxy-3-mercaptopropanoic acid)-Oxytocin
[CAS# 35924-96-0]

Identification

• Name: 1-(L-2-hydroxy-3-mercaptopropanoic acid)-Oxytocin
• Synonyms: (2S)-N-[(1S)-1-[[(2-Amino-2-Oxoethyl)Amino]-Oxomethyl]-3-Methylbutyl]-1-[[(4R,7S,10S,16S,19R)-7-(2-Amino-2-Oxoethyl)-10-(3-Amino-3-Oxopropyl)-19-Hydroxy-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]-2-Pyrrolidinecarboxamide; (2S)-1-[(4R,7S,10S,16S,19R)-7-(2-Amino-2-Keto-Ethyl)-10-(3-Amino-3-Keto-Propyl)-19-Hydroxy-16-(4-Hydroxybenzyl)-6,9,12,15,18-Pentaketo-13-Sec-Butyl-1,2-Dithia-5,8,11,14,17-Pentazacycloicosane-4-Carbonyl]-N-[(1S)-1-[(2-Amino-2-Keto-Ethyl)Carbamoyl]-3-Methyl-Butyl]Pyrrolidine-2-Carboxamide; (2S)-1-[(4R,7S,10S,16S,19R)-7-(2-Amino-2-Oxo-Ethyl)-10-(3-Amino-3-Oxo-Propyl)-19-Hydroxy-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)-1-[(2-Amino-2-Oxo-Ethyl)Carbamoyl]-3-Methyl-Butyl]Pyrrolidine-2-Carboxamide
• Molecular Formula: C₄₃H₆₅N₁₁O₁₃S₂
• Molecular Weight: 1008.17
• CAS Registry Number: 35924-96-0
• 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](O)CSSC1)CC2=CC=C(O)C=C2)[C@H](CC)C)CCC(=O)N)CC(=O)N)CCC3)C(=O)N[C@H](C(=O)NCC(=O)N)CC(C)C
• InChI: 1S/C43H65N11O13S2/c1-5-22(4)35-42(66)48-25(12-13-32(44)57)37(61)49-28(17-33(45)58)38(62)52-29(19-68-69-20-31(56)41(65)51-27(39(63)53-35)16-23-8-10-24(55)11-9-23)43(67)54-14-6-7-30(54)40(64)50-26(15-21(2)3)36(60)47-18-34(46)59/h8-11,21-22,25-31,35,55-56H,5-7,12-20H2,1-4H3,(H2,44,57)(H2,45,58)(H2,46,59)(H,47,60)(H,48,66)(H,49,61)(H,50,64)(H,51,65)(H,52,62)(H,53,63)/t22-,25-,26-,27-,28-,29-,30-,31-,35?/m0/s1
• InChIKey: YPORZIRFDNUCBA-OMTOYRQASA-N

Properties

• Density: 1.289g/cm³ (Cal.)
• Boiling point: 1550.99°C at 760 mmHg (Cal.)
• Flash point: 891.806°C (Cal.)