Scillaren A
[CAS# 124-99-2]

Identification

• Name: Scillaren A
• Synonyms: 5-[(3S,8R,9S,10R,13R,14S,17R)-3-[(2R,3R,4S,5R,6S)-3,4-Dihydroxy-6-Methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Tetrahydropyran-2-Yl]Oxy-Tetrahydropyran-2-Yl]Oxy-14-Hydroxy-10,13-Dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-Dodecahydrocyclopenta[A]Phenanthren-17-Yl]Pyran-2-One; 5-[(3S,8R,9S,10R,13R,14S,17R)-3-[[(2R,3R,4S,5R,6S)-3,4-Dihydroxy-6-Methyl-5-[[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)-2-Tetrahydropyranyl]Oxy]-2-Tetrahydropyranyl]Oxy]-14-Hydroxy-10,13-Dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-Dodecahydrocyclopenta[A]Phenanthren-17-Yl]-2-Pyranone; 5-[(3S,8R,9S,10R,13R,14S,17R)-3-[(2R,3R,4S,5R,6S)-3,4-Dihydroxy-6-Methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-Methylol-Tetrahydropyran-2-Yl]Oxy-Tetrahydropyran-2-Yl]Oxy-14-Hydroxy-10,13-Dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-Dodecahydrocyclopenta[A]Phenanthren-17-Yl]Pyran-2-One
• Molecular Formula: C₃₆H₅₂O₁₃
• Molecular Weight: 692.80
• CAS Registry Number: 124-99-2
• EINECS: 204-721-3
• SMILES: [C@]57([C@H]4[C@@H]([C@@]3(C(=C[C@@H](O[C@H]2[C@@H]([C@@H]([C@@H](O[C@@H]1O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)[C@@H](O2)C)O)O)CC3)CC4)C)CC[C@@]5([C@@H](C6=COC(C=C6)=O)CC7)C)O
• InChI: 1S/C36H52O13/c1-17-31(49-33-29(42)27(40)26(39)24(15-37)48-33)28(41)30(43)32(46-17)47-20-8-11-34(2)19(14-20)5-6-23-22(34)9-12-35(3)21(10-13-36(23,35)44)18-4-7-25(38)45-16-18/h4,7,14,16-17,20-24,26-33,37,39-44H,5-6,8-13,15H2,1-3H3/t17-,20-,21+,22-,23+,24+,26+,27-,28-,29+,30+,31-,32-,33-,34-,35+,36-/m0/s1
• InChIKey: NXJOCELNFPGKIV-ARHXXGKOSA-N

Properties

• Density: 1.441g/cm³ (Cal.)
• Boiling point: 889.797°C at 760 mmHg (Cal.)
• Flash point: 276.107°C (Cal.)