1-[(4R,7S,10S,16S,19R)-19-Amino-7-(2-Amino-2-Oxoethyl)-10-(3-Amino-3-Oxopropyl)-13-[(2S)-Butan-2-Yl]-16-[(4-Hydroxyphenyl)Methyl]-6,9,12,15,18-Pentaoxo1,2-Dithia-5,8,11,14,17-Pentazacycloicosane-4-Carbonyl]-N-[(2S)-1-[(2-Dimethylamino-2-Oxoethyl)Amino]-4-Methyl-1-Oxopentan-2-Yl]Pyrrolidine-2-Carboxamide
[CAS# 73631-36-4]

Identification

• Name: 1-[(4R,7S,10S,16S,19R)-19-Amino-7-(2-Amino-2-Oxoethyl)-10-(3-Amino-3-Oxopropyl)-13-[(2S)-Butan-2-Yl]-16-[(4-Hydroxyphenyl)Methyl]-6,9,12,15,18-Pentaoxo1,2-Dithia-5,8,11,14,17-Pentazacycloicosane-4-Carbonyl]-N-[(2S)-1-[(2-Dimethylamino-2-Oxoethyl)Amino]-4-Methyl-1-Oxopentan-2-Yl]Pyrrolidine-2-Carboxamide
• Synonyms: 1-[(4R,7S,10S,16S,19R)-19-Amino-7-(2-Amino-2-Oxo-Ethyl)-10-(3-Amino-3-Oxo-Propyl)-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-Dimethylamino-2-Oxo-Ethyl)Carbamoyl]-3-Methyl-Butyl]Pyrrolidine-2-Carboxamide; 1-[[(4R,7S,10S,16S,19R)-19-Amino-7-(2-Amino-2-Oxoethyl)-10-(3-Amino-3-Oxopropyl)-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]-N-[(1S)-1-[[(2-Dimethylamino-2-Oxoethyl)Amino]-Oxomethyl]-3-Methylbutyl]-2-Pyrrolidinecarboxamide; 1-[(4R,7S,10S,16S,19R)-19-Amino-7-(2-Amino-2-Keto-Ethyl)-10-(3-Amino-3-Keto-Propyl)-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-Dimethylamino-2-Keto-Ethyl)Carbamoyl]-3-Methyl-Butyl]Pyrrolidine-2-Carboxamide
• Molecular Formula: C₄₅H₇₀N₁₂O₁₂S₂
• Molecular Weight: 1035.24
• CAS Registry Number: 73631-36-4
• SMILES: [C@@H]1(NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(NC(=O)[C@@H](NC(=O)[C@@H](N)CSSC1)CC2=CC=C(O)C=C2)[C@H](CC)C)CCC(=O)N)CC(=O)N)C(=O)N3C(C(=O)N[C@H](C(=O)NCC(=O)N(C)C)CC(C)C)CCC3
• InChI: 1S/C45H70N12O12S2/c1-7-24(4)37-44(68)50-28(14-15-34(47)59)40(64)52-31(19-35(48)60)41(65)54-32(22-71-70-21-27(46)38(62)51-30(42(66)55-37)18-25-10-12-26(58)13-11-25)45(69)57-16-8-9-33(57)43(67)53-29(17-23(2)3)39(63)49-20-36(61)56(5)6/h10-13,23-24,27-33,37,58H,7-9,14-22,46H2,1-6H3,(H2,47,59)(H2,48,60)(H,49,63)(H,50,68)(H,51,62)(H,52,64)(H,53,67)(H,54,65)(H,55,66)/t24-,27-,28-,29-,30-,31-,32-,33?,37?/m0/s1
• InChIKey: JQKQPWXVFJENAN-DWFTWNDCSA-N

Properties

• Density: 1.248g/cm³ (Cal.)
• Boiling point: 1491.781°C at 760 mmHg (Cal.)
• Flash point: 855.998°C (Cal.)