(2S)-N-[(2R)-1-[[(3S,6S,8S,12S,13R,16S,17R,20S,23S)-13-[(2S)-Butan-2-Yl]-12-Hydroxy-20-[(4-Methoxyphenyl)Methyl]-6,17,21-Trimethyl-3-(2-Methylpropyl)-2,5,7,10,15,19,22-Heptaoxo-8-Propan-2-Yl-9,18-Dioxa-1,4,14,21-Tetrazabicyclo[21.3.0]Hexacosan-16-Yl]Amino]-4-Methyl-1-Oxopentan-2-Yl]-1-[(2S)-2-Hydroxypropanoyl]-N-Methylpyrrolidine-2-Carboxamide
[CAS# 77327-05-0]

Identification

• Name: (2S)-N-[(2R)-1-[[(3S,6S,8S,12S,13R,16S,17R,20S,23S)-13-[(2S)-Butan-2-Yl]-12-Hydroxy-20-[(4-Methoxyphenyl)Methyl]-6,17,21-Trimethyl-3-(2-Methylpropyl)-2,5,7,10,15,19,22-Heptaoxo-8-Propan-2-Yl-9,18-Dioxa-1,4,14,21-Tetrazabicyclo[21.3.0]Hexacosan-16-Yl]Amino]-4-Methyl-1-Oxopentan-2-Yl]-1-[(2S)-2-Hydroxypropanoyl]-N-Methylpyrrolidine-2-Carboxamide
• Synonyms: (2S)-N-[(1R)-1-[[(3S,6S,8S,12S,13R,16S,17R,20S,23S)-12-Hydroxy-3-Isobutyl-8-Isopropyl-20-[(4-Methoxyphenyl)Methyl]-6,17,21-Trimethyl-2,5,7,10,15,19,22-Heptaoxo-13-Sec-Butyl-9,18-Dioxa-1,4,14,21-Tetrazabicyclo[21.3.0]Hexacosan-16-Yl]Carbamoyl]-3-Methyl-Butyl]-1-[(2S)-2-Hydroxypropanoyl]-N-Methyl-Pyrrolidine-2-Carboxamide; (2S)-N-[(1R)-1-[[[(3S,6S,8S,12S,13R,16S,17R,20S,23S)-12-Hydroxy-3-Isobutyl-8-Isopropyl-20-[(4-Methoxyphenyl)Methyl]-6,17,21-Trimethyl-2,5,7,10,15,19,22-Heptaoxo-13-Sec-Butyl-9,18-Dioxa-1,4,14,21-Tetrazabicyclo[21.3.0]Hexacosan-16-Yl]Amino]-Oxomethyl]-3-Methylbutyl]-1-[(2S)-2-Hydroxy-1-Oxopropyl]-N-Methyl-2-Pyrrolidinecarboxamide; (2S)-N-[(1R)-1-[[(3S,6S,8S,12S,13R,16S,17R,20S,23S)-12-Hydroxy-3-Isobutyl-8-Isopropyl-2,5,7,10,15,19,22-Heptaketo-20-(4-Methoxybenzyl)-6,17,21-Trimethyl-13-Sec-Butyl-9,18-Dioxa-1,4,14,21-Tetrazabicyclo[21.3.0]Hexacosan-16-Yl]Carbamoyl]-3-Methyl-Butyl]-1-Lactoyl-N-Methyl-Pyrrolidine-2-Carboxamide
• Molecular Formula: C₅₇H₈₉N₇O₁₅
• Molecular Weight: 1112.37
• CAS Registry Number: 77327-05-0
• SMILES: [C@@H]2(NC(=O)[C@@H](NC(=O)[C@H](N(C(=O)[C@H]1N(C(=O)[C@@H](O)C)CCC1)C)CC(C)C)[C@H](OC(=O)[C@@H](N(C(=O)[C@H]3N(C(=O)[C@@H](NC(=O)[C@H](C(=O)[C@@H](OC(=O)C[C@@H]2O)C(C)C)C)CC(C)C)CCC3)C)CC4=CC=C(OC)C=C4)C)[C@H](CC)C
• InChI: 1S/C57H89N7O15/c1-15-33(8)46-44(66)29-45(67)79-49(32(6)7)48(68)34(9)50(69)58-39(26-30(2)3)54(73)64-25-17-19-41(64)56(75)62(13)43(28-37-20-22-38(77-14)23-21-37)57(76)78-36(11)47(52(71)59-46)60-51(70)42(27-31(4)5)61(12)55(74)40-18-16-24-63(40)53(72)35(10)65/h20-23,30-36,39-44,46-47,49,65-66H,15-19,24-29H2,1-14H3,(H,58,69)(H,59,71)(H,60,70)/t33-,34-,35-,36+,39-,40-,41-,42+,43-,44-,46+,47-,49-/m0/s1
• InChIKey: KYHUYMLIVQFXRI-SJPGYWQQSA-N

Properties

• Density: 1.248g/cm³ (Cal.)
• Boiling point: 1274.404°C at 760 mmHg (Cal.)
• Flash point: 724.534°C (Cal.)