(8S,9R,10R,13R,14S,16R,17R)-16-Hydroxy-17-[(E,2R)-2-Hydroxy-6-Methyl-3-Oxohept-4-En-2-Yl]-4,4,9,13,14-Pentamethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxy-8,10,12,15,16,17-Hexahydro-7H-Cyclopenta[a]Phenanthrene-3,11-Dione
[CAS# 74080-86-7]

Identification

• Name: (8S,9R,10R,13R,14S,16R,17R)-16-Hydroxy-17-[(E,2R)-2-Hydroxy-6-Methyl-3-Oxohept-4-En-2-Yl]-4,4,9,13,14-Pentamethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxy-8,10,12,15,16,17-Hexahydro-7H-Cyclopenta[a]Phenanthrene-3,11-Dione
• Synonyms: (8S,9R,10R,13R,14S,16R,17R)-16-Hydroxy-17-[(E,1R)-1-Hydroxy-1,5-Dimethyl-2-Oxo-Hex-3-Enyl]-4,4,9,13,14-Pentamethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Tetrahydropyran-2-Yl]Oxy-8,10,12,15,16,17-Hexahydro-7H-Cyclopenta[A]Phenanthrene-3,11-Dione; (8S,9R,10R,13R,14S,16R,17R)-16-Hydroxy-17-[(E,1R)-1-Hydroxy-1,5-Dimethyl-2-Oxohex-3-Enyl]-4,4,9,13,14-Pentamethyl-2-[[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)-2-Tetrahydropyranyl]Oxy]-8,10,12,15,16,17-Hexahydro-7H-Cyclopenta[A]Phenanthrene-3,11-Dione; (8S,9R,10R,13R,14S,16R,17R)-16-Hydroxy-17-[(E,1R)-1-Hydroxy-2-Keto-1,5-Dimethyl-Hex-3-Enyl]-4,4,9,13,14-Pentamethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-Methylol-Tetrahydropyran-2-Yl]Oxy-8,10,12,15,16,17-Hexahydro-7H-Cyclopenta[A]Phenanthrene-3,11-Quinone
• Molecular Formula: C₃₆H₅₂O₁₁
• Molecular Weight: 660.80
• CAS Registry Number: 74080-86-7
• SMILES: [C@H]14[C@]([C@H]2C(=CC1)C(C(=O)C(=C2)O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO)(C)C)(C(=O)C[C@]5([C@]4(C[C@@H](O)[C@@H]5[C@@](O)(C(=O)\C=C\C(C)C)C)C)C)C
• InChI: 1S/C36H52O11/c1-17(2)9-12-24(39)36(8,45)29-20(38)14-33(5)23-11-10-18-19(35(23,7)25(40)15-34(29,33)6)13-21(30(44)32(18,3)4)46-31-28(43)27(42)26(41)22(16-37)47-31/h9-10,12-13,17,19-20,22-23,26-29,31,37-38,41-43,45H,11,14-16H2,1-8H3/b12-9+/t19-,20-,22-,23+,26-,27+,28-,29+,31-,33+,34-,35+,36+/m1/s1
• InChIKey: VUWQDBVUAUCVJP-HNSCCJSDSA-N

Properties

• Density: 1.334g/cm³ (Cal.)
• Boiling point: 829.081°C at 760 mmHg (Cal.)
• Flash point: 254.925°C (Cal.)