1-{[(4S,7S,10S,16S)-7-(2-Amino-2-Oxoethyl)-10-(3-Amino-3-Oxopropyl)-13-[(2S)-2-Butanyl]-16-(4-Hydroxybenzyl)-6,9,12,15,18-Pentaoxo-1-Thia-5,8,11,14,17-Pentaazacycloicosan-4-Yl]Carbonyl}-L-Prolyl-L-Leu Cylglycinamide
[CAS# 30927-32-3]

Identification

• Name: 1-{[(4S,7S,10S,16S)-7-(2-Amino-2-Oxoethyl)-10-(3-Amino-3-Oxopropyl)-13-[(2S)-2-Butanyl]-16-(4-Hydroxybenzyl)-6,9,12,15,18-Pentaoxo-1-Thia-5,8,11,14,17-Pentaazacycloicosan-4-Yl]Carbonyl}-L-Prolyl-L-Leu Cylglycinamide
• Synonyms: 6-Carbaoxytocin, 1-(3-mercaptopropanoic acid)-; Deamino-6-carbaoxytocin; Oxytocin, deamino-6-carba-
• Molecular Formula: C₄₄H₆₇N₁₁O₁₂S
• Molecular Weight: 974.13
• CAS Registry Number: 30927-32-3
• SMILES: O=C(N)CNC(=O)[C@@H](NC(=O)[C@H]3N(C(=O)[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(NC(=O)[C@@H](NC(=O)CCSCC1)Cc2ccc(O)cc2)[C@@H](C)CC)CCC(=O)N)CC(=O)N)CCC3)CC(C)C
• InChI: 1S/C44H67N11O12S/c1-5-24(4)37-43(66)50-27(12-13-33(45)57)39(62)52-31(21-34(46)58)40(63)51-28(14-17-68-18-15-36(60)49-30(41(64)54-37)20-25-8-10-26(56)11-9-25)44(67)55-16-6-7-32(55)42(65)53-29(19-23(2)3)38(61)48-22-35(47)59/h8-11,23-24,27-32,37,56H,5-7,12-22H2,1-4H3,(H2,45,57)(H2,46,58)(H2,47,59)(H,48,61)(H,49,60)(H,50,66)(H,51,63)(H,52,62)(H,53,65)(H,54,64)/t24-,27-,28-,29-,30-,31-,32-,37?/m0/s1
• InChIKey: MRNKEVGKBFIFET-AHCPCVRLSA-N

Properties

• Density: 1.24g/cm³ (Cal.)
• Boiling point: 1506.263°C at 760 mmHg (Cal.)
• Flash point: 864.756°C (Cal.)