Phenelfamycin E
[CAS# 114451-31-9]

Identification

• Name: Phenelfamycin E
• Synonyms: (2E,4E,6E)-7-[(2R,3R)-5-[(1S,3E,5E)-7-[[2-[(2R,3R,4R,6S)-2,4-Dihydroxy-5,5-Dimethyl-6-[(1E,3Z)-Penta-1,3-Dienyl]-3-(2-Phenylacetyl)Oxy-Tetrahydropyran-2-Yl]-3-[(2R,4R,6R)-5-[(2S,4S,5R,6R)-5-[(2R,4R,5S,6R)-5-Hydroxy-4-Methoxy-6-Methyl-Tetrahydropyran-2-Yl]Oxy-4-Methoxy-6-Methyl-Tetrahydropyran-2-Yl]Oxy-4-Methoxy-6-Methyl-Tetrahydropyran-2-Yl]Oxy-Propanoyl]Amino]-2-Methoxy-1,3-Dimethyl-Hepta-3,5-Dienyl]-3-Hydroxy-Tetrahydrofuran-2-Yl]Hepta-2,4,6-Trienoic Acid; (2E,4E,6E)-7-[(2R,3R)-5-[(1S,3E,5E)-7-[[2-[(2R,3R,4R,6S)-2,4-Dihydroxy-5,5-Dimethyl-3-(1-Oxo-2-Phenylethoxy)-6-[(1E,3Z)-Penta-1,3-Dienyl]-2-Tetrahydropyranyl]-3-[[(2R,4R,6R)-5-[[(2S,4S,5R,6R)-5-[[(2R,4R,5S,6R)-5-Hydroxy-4-Methoxy-6-Methyl-2-Tetrahydropyranyl]Oxy]-4-Methoxy-6-Methyl-2-Tetrahydropyranyl]Oxy]-4-Methoxy-6-Methyl-2-Tetrahydropyranyl]Oxy]-1-Oxopropyl]Amino]-2-Methoxy-1,3-Dimethylhepta-3,5-Dienyl]-3-Hydroxy-2-Tetrahydrofuranyl]Hepta-2,4,6-Trienoic Acid; (2E,4E,6E)-7-[(2R,3R)-5-[(2S,4E,6E)-8-[[2-[(2R,3R,4R,6S)-2,4-Dihydroxy-5,5-Dimethyl-6-[(1E,3Z)-Penta-1,3-Dienyl]-3-(2-Phenylethanoyloxy)Oxan-2-Yl]-3-[(2R,4R,6R)-5-[(2S,4S,5R,6R)-5-[(2R,4R,5S,6R)-5-Hydroxy-4-Methoxy-6-Methyl-Oxan-2-Yl]Oxy-4-Methoxy-6-Methyl-Oxan-2-Yl]Oxy-4-Methoxy-6-Methyl-Oxan-2-Yl]Oxy-Propanoyl]Amino]-3-Methoxy-4-Methyl-Octa-4,6-Dien-2-Yl]-3-Hydroxy-Oxolan-2-Yl]Hepta-2,4,6-Trienoic Acid
• Molecular Formula: C₆₅H₉₅NO₂₁
• Molecular Weight: 1226.46
• CAS Registry Number: 114451-31-9
• SMILES: [C@@H]1(O)C([C@@H](O[C@@](O)([C@@H]1OC(=O)CC2=CC=CC=C2)C(CO[C@@H]5O[C@@H](C(O[C@@H]4O[C@@H]([C@@H](O[C@H]3O[C@@H]([C@H](O)[C@H](OC)C3)C)[C@@H](OC)C4)C)[C@H](OC)C5)C)C(=O)NC\C=C\C=C(C(OC)[C@H](C6O[C@@H]([C@H](O)C6)\C=C\C=C\C=C\C(O)=O)C)/C)\C=C\C=C/C)(C)C
• InChI: 1S/C65H95NO21/c1-13-14-18-29-51-64(7,8)61(72)62(84-53(70)32-43-26-19-17-20-27-43)65(74,87-51)44(63(73)66-31-24-23-25-38(2)58(78-12)39(3)47-33-45(67)46(83-47)28-21-15-16-22-30-52(68)69)37-79-54-35-49(76-10)59(41(5)81-54)86-56-36-50(77-11)60(42(6)82-56)85-55-34-48(75-9)57(71)40(4)80-55/h13-30,39-42,44-51,54-62,67,71-72,74H,31-37H2,1-12H3,(H,66,73)(H,68,69)/b14-13-,16-15+,24-23+,28-21+,29-18+,30-22+,38-25+/t39-,40+,41+,42+,44?,45+,46+,47?,48+,49+,50-,51-,54+,55+,56-,57-,58?,59?,60+,61-,62+,65+/m0/s1
• InChIKey: UDVVGDCMWCVRCO-RDRZMCPTSA-N

Properties

• Density: 1.261g/cm³ (Cal.)
• Boiling point: 1166.036°C at 760 mmHg (Cal.)
• Flash point: 658.995°C (Cal.)