Hydroxy-Thr(4)-Oxytocin
[CAS# 58418-35-2]

Identification

• Name: Hydroxy-Thr(4)-Oxytocin
• Synonyms: (2S)-N-[(1R)-2-[(2S)-2-[[(1S)-1-[(2-Aminoacetyl)Carbamoyl]-3-Methyl-Butyl]Carbamoyl]-2,5-Dihydropyrrol-1-Yl]-2-Oxo-1-(Sulfanylmethyl)Ethyl]-2-[[(2S,3R)-3-Hydroxy-2-[[(2S,3S)-2-[[(2S)-3-(4-Hydroxyphenyl)-2-[[(2R)-2-Hydroxy-3-Sulfanyl-Propanoyl]Amino]Propanoyl]Amino]-3-Methyl-Pentanoyl]Amino]Butanoyl]Amino]Butanediamide; (2S)-N-[(1R)-2-[(2S)-2-[[[(1S)-1-[[(2-Amino-1-Oxoethyl)Amino]-Oxomethyl]-3-Methylbutyl]Amino]-Oxomethyl]-2,5-Dihydropyrrol-1-Yl]-1-(Mercaptomethyl)-2-Oxoethyl]-2-[[(2S,3R)-3-Hydroxy-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-Hydroxy-3-Mercapto-1-Oxopropyl]Amino]-3-(4-Hydroxyphenyl)-1-Oxopropyl]Amino]-3-Methyl-1-Oxopentyl]Amino]-1-Oxobutyl]Amino]Butanediamide; (2S)-N-[(1R)-2-[(2S)-2-[[(1S)-1-(Glycylcarbamoyl)-3-Methyl-Butyl]Carbamoyl]-3-Pyrrolin-1-Yl]-2-Keto-1-(Mercaptomethyl)Ethyl]-2-[[(2S,3R)-3-Hydroxy-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-Hydroxy-3-Mercapto-Propanoyl]Amino]-3-(4-Hydroxyphenyl)Propanoyl]Amino]-3-Methyl-Pentanoyl]Amino]Butanoyl]Amino]Succinamide
• Molecular Formula: C₄₂H₆₄N₁₀O₁₃S₂
• Molecular Weight: 981.15
• CAS Registry Number: 58418-35-2
• SMILES: [C@H](C(NC(CN)=O)=O)(NC([C@H]1N(CC=C1)C([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@H](CS)O)=O)CC2=CC=C(O)C=C2)=O)[C@H](CC)C)=O)[C@@H](C)O)=O)CC(=O)N)=O)CS)=O)=O)CC(C)C
• InChI: 1S/C42H64N10O13S2/c1-6-21(4)33(50-37(60)26(46-39(62)30(55)19-67)15-23-9-11-24(54)12-10-23)40(63)51-34(22(5)53)41(64)47-27(16-31(44)56)35(58)48-28(18-66)42(65)52-13-7-8-29(52)38(61)45-25(14-20(2)3)36(59)49-32(57)17-43/h7-12,20-22,25-30,33-34,53-55,66-67H,6,13-19,43H2,1-5H3,(H2,44,56)(H,45,61)(H,46,62)(H,47,64)(H,48,58)(H,50,60)(H,51,63)(H,49,57,59)/t21-,22+,25-,26-,27-,28-,29-,30-,33-,34-/m0/s1
• InChIKey: YVZWREMEJPIEKC-BZGUUIOASA-N

Properties

• Density: 1.344g/cm³ (Cal.)
• Boiling point: 1398.177°C at 760 mmHg (Cal.)
• Flash point: 799.388°C (Cal.)