Theonellapeptolide Ie
[CAS# 109767-22-8]

Identification

• Name: Theonellapeptolide Ie
• Synonyms: (2R)-N-[(3R,6R,13S,16S,19R,29R,36S,37R)-6,29-Diisobutyl-16-Isopropyl-4,13,14,17,27,34,37-Heptamethyl-2,5,8,12,15,18,21,25,28,31,35-Undecaoxo-3,19,26-Trisec-Butyl-1-Oxa-4,7,11,14,17,20,24,27,30,34-Decazacycloheptatriacont-36-Yl]-2-[[(2S)-2-[(2-Methoxyacetyl)Amino]-3-Methyl-Butanoyl]-Methyl-Amino]-4-Methyl-Pentanamide; (2R)-N-[(3R,6R,13S,16S,19R,29R,36S,37R)-6,29-Diisobutyl-16-Isopropyl-4,13,14,17,27,34,37-Heptamethyl-2,5,8,12,15,18,21,25,28,31,35-Undecaoxo-3,19,26-Trisec-Butyl-1-Oxa-4,7,11,14,17,20,24,27,30,34-Decazacycloheptatriacont-36-Yl]-2-[[(2S)-2-[(2-Methoxy-1-Oxoethyl)Amino]-3-Methyl-1-Oxobutyl]-Methylamino]-4-Methylpentanamide; (2R)-N-[(3R,6R,13S,16S,19R,29R,36S,37R)-6,29-Diisobutyl-16-Isopropyl-2,5,8,12,15,18,21,25,28,31,35-Undecaketo-4,13,14,17,27,34,37-Heptamethyl-3,19,26-Trisec-Butyl-1-Oxa-4,7,11,14,17,20,24,27,30,34-Decazacycloheptatriacont-36-Yl]-2-[[(2S)-2-[(2-Methoxyacetyl)Amino]-3-Methyl-Butanoyl]-Methyl-Amino]-4-Methyl-Valeramide
• Molecular Formula: C₇₁H₁₂₇N₁₃O₁₆
• Molecular Weight: 1418.86
• CAS Registry Number: 109767-22-8
• SMILES: [C@@H]1(N(C(=O)[C@H](NC(=O)CCNC(=O)[C@@H](N(C(=O)[C@@H](N(C(=O)[C@H](NC(=O)CCNC(=O)C(N(C(=O)[C@H](NC(=O)CCN(C(=O)[C@@H](NC(=O)[C@H](N(C(=O)[C@@H](NC(=O)COC)C(C)C)C)CC(C)C)[C@H](OC1=O)C)C)CC(C)C)C)[C@H](CC)C)[C@H](CC)C)C)C(C)C)C)C)CC(C)C)C)[C@H](CC)C
• InChI: 1S/C71H127N13O16/c1-26-44(14)57-69(96)82(22)59(43(12)13)70(97)80(20)47(17)62(89)72-32-29-52(85)74-50(36-40(6)7)66(93)84(24)61(46(16)28-3)71(98)100-48(18)58(78-63(90)51(37-41(8)9)81(21)68(95)56(42(10)11)77-55(88)38-99-25)67(94)79(19)34-31-54(87)75-49(35-39(4)5)65(92)83(23)60(45(15)27-2)64(91)73-33-30-53(86)76-57/h39-51,56-61H,26-38H2,1-25H3,(H,72,89)(H,73,91)(H,74,85)(H,75,87)(H,76,86)(H,77,88)(H,78,90)/t44-,45-,46-,47-,48+,49+,50+,51+,56-,57+,58-,59-,60?,61+/m0/s1
• InChIKey: PAJSMVHANULECY-RVLLJQLFSA-N

Properties

• Density: 1.2±0.1g/cm³ (Cal.)
• Boiling point: 1462.6±65.0°C at 760 mmHg (Cal.)
• Flash point: 838.3±34.3°C (Cal.)