4-Demethyl-4-Ethylnoboritomycin A
[CAS# 68508-46-3]

Identification

• Name: 4-Demethyl-4-Ethylnoboritomycin A
• Synonyms: 6-[(3R,5S)-7-[(3R,9S,10S,12R)-2-[(4R)-5-Ethoxycarbonyl-4-Hydroxy-Tetrahydrofuran-2-Yl]-15-Hydroxy-3-Methoxy-2,4,10,12-Tetramethyl-1,6,8-Trioxadispiro[4.1.5^{7}.3^{5}]Pentadec-13-En-9-Yl]-4-Hydroxy-1,3,5-Trimethyl-6-Oxo-Octyl]-3-Ethyl-2-Hydroxy-Benzoic Acid; 6-[(3R,5S)-7-[(3R,9S,10S,12R)-2-[(4R)-5-Ethoxycarbonyl-4-Hydroxy-2-Tetrahydrofuranyl]-15-Hydroxy-3-Methoxy-2,4,10,12-Tetramethyl-1,6,8-Trioxadispiro[4.1.5^{7}.3^{5}]Pentadec-13-En-9-Yl]-4-Hydroxy-1,3,5-Trimethyl-6-Oxooctyl]-3-Ethyl-2-Hydroxybenzoic Acid; 6-[(3R,5S)-7-[(3R,9S,10S,12R)-2-[(4R)-5-Carbethoxy-4-Hydroxy-Tetrahydrofuran-2-Yl]-15-Hydroxy-3-Methoxy-2,4,10,12-Tetramethyl-1,6,8-Trioxadispiro[4.1.5^{7}.3^{5}]Pentadec-13-En-9-Yl]-4-Hydroxy-6-Keto-1,3,5-Trimethyl-Octyl]-3-Ethyl-2-Hydroxy-Benzoic Acid
• Molecular Formula: C₄₄H₆₆O₁₄
• Molecular Weight: 819.00
• CAS Registry Number: 68508-46-3
• SMILES: [C@H]4(OC)C(OC3(OC1(O[C@@H]([C@H](C[C@H]1C)C)C(C(=O)[C@H](C(O)[C@@H](CC(C2=CC=C(C(=C2C(=O)O)O)CC)C)C)C)C)C=CC3O)C4C)(C5OC([C@H](O)C5)C(OCC)=O)C
• InChI: 1S/C44H66O14/c1-12-28-14-15-29(33(36(28)49)40(50)51)21(3)18-22(4)34(47)25(7)35(48)26(8)37-23(5)19-24(6)43(56-37)17-16-31(46)44(58-43)27(9)39(53-11)42(10,57-44)32-20-30(45)38(55-32)41(52)54-13-2/h14-17,21-27,30-32,34,37-39,45-47,49H,12-13,18-20H2,1-11H3,(H,50,51)/t21?,22-,23+,24-,25+,26?,27?,30-,31?,32?,34?,37+,38?,39-,42?,43?,44?/m1/s1
• InChIKey: AFGBEDQMTFPVJS-SYEWQBDDSA-N

Properties

• Density: 1.272g/cm³ (Cal.)
• Boiling point: 913.542°C at 760 mmHg (Cal.)
• Flash point: 264.498°C (Cal.)