(2S)-2-[[(3S,6S,9S,12S)-12-[[(2S)-4-[[(2R,3R,4R,5S,6R)-3-Acetamido-4,5-Dihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Amino]-2-Amino-4-Oxobutanoyl]Amino]-9-(1H-Indol-3-Ylmethyl)-5,8,11,14-Tetraoxo-6-(Phenylmethyl)1,4,7,10-Tetrazacyclotetradecane-3-Carbonyl]Amino]-4-Methylpentanoic Acid
[CAS# 183747-35-5]

Identification

• Name: (2S)-2-[[(3S,6S,9S,12S)-12-[[(2S)-4-[[(2R,3R,4R,5S,6R)-3-Acetamido-4,5-Dihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Amino]-2-Amino-4-Oxobutanoyl]Amino]-9-(1H-Indol-3-Ylmethyl)-5,8,11,14-Tetraoxo-6-(Phenylmethyl)1,4,7,10-Tetrazacyclotetradecane-3-Carbonyl]Amino]-4-Methylpentanoic Acid
• Synonyms: (2S)-2-[[(3S,6S,9S,12S)-12-[[(2S)-4-[[(2R,3R,4R,5S,6R)-3-Acetamido-4,5-Dihydroxy-6-(Hydroxymethyl)Tetrahydropyran-2-Yl]Amino]-2-Amino-4-Oxo-Butanoyl]Amino]-9-(1H-Indol-3-Ylmethyl)-5,8,11,14-Tetraoxo-6-(Phenylmethyl)1,4,7,10-Tetrazacyclotetradecane-3-Carbonyl]Amino]-4-Methyl-Pentanoic Acid; (2S)-2-[[[(3S,6S,9S,12S)-12-[[(2S)-4-[[(2R,3R,4R,5S,6R)-3-Acetamido-4,5-Dihydroxy-6-(Hydroxymethyl)-2-Tetrahydropyranyl]Amino]-2-Amino-1,4-Dioxobutyl]Amino]-9-(1H-Indol-3-Ylmethyl)-5,8,11,14-Tetraoxo-6-(Phenylmethyl)-1,4,7,10-Tetrazacyclotetradec-3-Yl]-Oxomethyl]Amino]-4-Methylpentanoic Acid; (2S)-2-[[(3S,6S,9S,12S)-12-[[(2S)-4-[[(2R,3R,4R,5S,6R)-3-Acetamido-4,5-Dihydroxy-6-Methylol-Tetrahydropyran-2-Yl]Amino]-2-Amino-4-Keto-Butanoyl]Amino]-6-(Benzyl)-9-(1H-Indol-3-Ylmethyl)-5,8,11,14-Tetraketo-1,4,7,10-Tetrazacyclotetradecane-3-Carbonyl]Amino]-4-Methyl-Valeric Acid
• Molecular Formula: C₄₅H₆₀N₁₀O₁₄
• Molecular Weight: 965.03
• CAS Registry Number: 183747-35-5
• SMILES: [C@H]1(NC(=O)C)[C@@H](O[C@@H]([C@@H](O)[C@@H]1O)CO)NC(=O)C[C@H](N)C(=O)N[C@@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(O)=O)CC(C)C)CNC(=O)C2)CC3=CC=CC=C3)CC4=C[NH]C5=C4C=CC=C5
• InChI: 1S/C45H60N10O14/c1-21(2)13-31(45(67)68)53-43(66)32-19-48-34(58)17-30(50-39(62)26(46)16-35(59)55-44-36(49-22(3)57)38(61)37(60)33(20-56)69-44)42(65)52-29(15-24-18-47-27-12-8-7-11-25(24)27)41(64)51-28(40(63)54-32)14-23-9-5-4-6-10-23/h4-12,18,21,26,28-33,36-38,44,47,56,60-61H,13-17,19-20,46H2,1-3H3,(H,48,58)(H,49,57)(H,50,62)(H,51,64)(H,52,65)(H,53,66)(H,54,63)(H,55,59)(H,67,68)/t26-,28-,29-,30-,31-,32-,33+,36+,37+,38+,44+/m0/s1
• InChIKey: NPSVXOVMLVOMDD-SXRVEDALSA-N

Properties

• Density: 1.461g/cm³ (Cal.)
• Boiling point: 1515.464°C at 760 mmHg (Cal.)
• Flash point: 870.321°C (Cal.)