(11b,12a,15b)-13,20-Epoxy-3,11,12-trihydroxy-15-[[(2E)-4-hydroxy-3,4-dimethyl-1-oxo-2-penten-1-yl]oxy]-2,16-dioxo-Picras-3-en-21-oic acid
[CAS 25514-30-1]

Identification

• Name: (11b,12a,15b)-13,20-Epoxy-3,11,12-trihydroxy-15-[[(2E)-4-hydroxy-3,4-dimethyl-1-oxo-2-penten-1-yl]oxy]-2,16-dioxo-Picras-3-en-21-oic acid
• Synonyms: Nsc305730; Picras-3-En-21-Oic Acid, 13,20-Epoxy-3,11,12-Trihydroxy-15-[(4-Hydroxy-3,4-Dimethyl-1-Oxo-2-Pentenyl)Oxy]-2,16-Dioxo-, Methyl Ester, [11.Beta.,12.Alpha.,15.Beta.(E)]-; 2H-3,11C.Beta.-(Epoxymethano)Phenanthro[10,1-Bc]Pyran-3.Alpha.(1H)-Carboxylic Acid, 3A,4,5,6A.Beta.,7,7A.Alpha.,10,11,11A,11B.Alpha.-Decahydro-1.Beta.,2.Alpha.,4.Beta.,9-Tetrahydroxy-8,11A.Beta.-Dimethyl-5,10-Dioxo-, Methyl Ester, 4-(4-Hydroxy-3,4-Dimethyl-2-Pentenoate)
• Molecular Formula: C₂₈H₃₆O₁₂
• Molecular Weight: 564.59
• CAS Registry Number: 25514-30-1
• SMILES: [C@]135[C@@H]4C([C@H]([C@@H]([C@@H]1[C@@]2([C@H](C(=C(C(C2)=O)O)C)C[C@H]3OC([C@@H]4OC(/C=C(C(O)(C)C)/C)=O)=O)C)O)O)(OC5)C(=O)OC
• InChI: 1S/C28H36O12/c1-11(25(3,4)36)7-16(30)40-19-21-27-10-38-28(21,24(35)37-6)22(33)18(32)20(27)26(5)9-14(29)17(31)12(2)13(26)8-15(27)39-23(19)34/h7,13,15,18-22,31-33,36H,8-10H2,1-6H3/b11-7-/t13-,15+,18+,19+,20+,21+,22-,26-,27+,28?/m0/s1
• InChIKey: KCVFVYXSNLKEHU-CRDYEVGZSA-N

Properties

• Density: 1.465g/cm³ (Cal.)
• Boiling point: 779.684°C at 760 mmHg (Cal.)
• Flash point: 255.936°C (Cal.)