(3S,6S,9R,12S)-6-(4-Aminobutyl)-12-Benzyl-9-Butan-2-Yl-3-[(4-Hydroxyphenyl)Methyl]-1,4,7,10,13,16-Hexazacyclooctadecane-2,5,8,11,14,17-Hexone
[CAS# 99764-53-1]

Identification

• Name: (3S,6S,9R,12S)-6-(4-Aminobutyl)-12-Benzyl-9-Butan-2-Yl-3-[(4-Hydroxyphenyl)Methyl]-1,4,7,10,13,16-Hexazacyclooctadecane-2,5,8,11,14,17-Hexone
• Synonyms: (3S,6S,9R,12S)-6-(4-Aminobutyl)-3-[(4-Hydroxyphenyl)Methyl]-12-(Phenylmethyl)-9-Sec-Butyl-1,4,7,10,13,16-Hexazacyclooctadecane-2,5,8,11,14,17-Hexone; (3S,6S,9R,12S)-6-(4-Aminobutyl)-12-(Benzyl)-3-(4-Hydroxybenzyl)-9-Sec-Butyl-1,4,7,10,13,16-Hexazacycloocta
• Molecular Formula: C₃₄H₄₇N₇O₇
• Molecular Weight: 665.79
• CAS Registry Number: 99764-53-1
• SMILES: [C@@H]1(NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CCCCN)CC2=CC=C(O)C=C2)CC3=CC=CC=C3)C(CC)C
• InChI: 1S/C34H47N7O7/c1-3-21(2)30-34(48)39-25(11-7-8-16-35)32(46)40-26(18-23-12-14-24(42)15-13-23)31(45)37-19-28(43)36-20-29(44)38-27(33(47)41-30)17-22-9-5-4-6-10-22/h4-6,9-10,12-15,21,25-27,30,42H,3,7-8,11,16-20,35H2,1-2H3,(H,36,43)(H,37,45)(H,38,44)(H,39,48)(H
• InChIKey: STCPTJKVQFCSCB-IAZMYSRMSA-N

Properties

• Density: 1.163g/cm³ (Cal.)
• Boiling point: 1124.807°C at 760 mmHg (Cal.)
• Flash point: 634.06°C (Cal.)