Papulacandin B
[CAS# 61032-80-2]

Identification

• Name: Papulacandin B
• Synonyms: [(3S,3'R,4'R,5'R,6'R)-3',4,6-Trihydroxy-6'-(Hydroxymethyl)-5'-[(2S,3R,4S,5R,6R)-3,4,5-Trihydroxy-6-[[(2E,4E,6E)-8-Hydroxydeca-2,4,6-Trienoyl]Oxymethyl]Tetrahydropyran-2-Yl]Oxy-Spiro[1H-Isobenzofuran-3,2'-Tetrahydropyran]-4'-Yl] (2E,4E,8E,10E)-7-Hydroxy-8,14-Dimethyl-Hexadeca-2,4,8,10-Tetraenoate; (2E,4E,8E,10E)-7-Hydroxy-8,14-Dimethylhexadeca-2,4,8,10-Tetraenoic Acid [(3S,3'R,4'R,5'R,6'R)-3',4,6-Trihydroxy-6'-(Hydroxymethyl)-5'-[[(2S,3R,4S,5R,6R)-3,4,5-Trihydroxy-6-[[(2E,4E,6E)-8-Hydroxy-1-Oxodeca-2,4,6-Trienoxy]Methyl]-2-Tetrahydropyranyl]Oxy]-4'-Spiro[1H-Isobenzofuran-3,2'-Tetrahydropyran]Yl] Ester; (2E,4E,6E)-8-Hydroxydeca-2,4,6-Trienoic Acid [(2R,3R,4S,5R,6S)-3,4,5-Trihydroxy-6-[(2'R,3S,3'R,4'R,5'R)-4,5',6-Trihydroxy-4'-[(2E,4E,8E,10E)-7-Hydroxy-8,14-Dimethyl-Hexadeca-2,4,8,10-Tetraenoyl]Oxy-2'-Methylol-Spiro[1H-Isobenzofuran-3,6'-Tetrahydropyran]-3'-Yl]Oxy-Tetrahydropyran-2-Yl]Methyl Ester
• Molecular Formula: C₄₇H₆₄O₁₇
• Molecular Weight: 901.01
• CAS Registry Number: 61032-80-2
• SMILES: [C@]23(O[C@@H]([C@@H](O[C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)COC(=O)\C=C\C=C\C=C\C(O)CC)[C@H](OC(=O)\C=C\C=C\CC(O)C(=C/C=C/CCC(CC)C)/C)[C@H]2O)CO)OCC4=C3C(=CC(=C4)O)O
• InChI: 1S/C47H64O17/c1-5-28(3)17-11-9-12-18-29(4)33(51)20-14-10-16-22-38(54)62-44-43(35(25-48)64-47(45(44)58)39-30(26-60-47)23-32(50)24-34(39)52)63-46-42(57)41(56)40(55)36(61-46)27-59-37(53)21-15-8-7-13-19-31(49)6-2/h7-10,12-16,18-19,21-24,28,31,33,35-36,40-46,48-52,55-58H,5-6,11,17,20,25-27H2,1-4H3/b8-7+,12-9+,14-10+,19-13+,21-15+,22-16+,29-18+/t28?,31?,33?,35-,36-,40+,41+,42-,43-,44+,45-,46+,47+/m1/s1
• InChIKey: UJLFRJFJTPPIOK-DOERTBJDSA-N

Properties

• Density: 1.365g/cm³ (Cal.)
• Boiling point: 1079.815°C at 760 mmHg (Cal.)
• Flash point: 311.669°C (Cal.)