(1S,2S,3E,5R,6S,11S,14S,15R,16R,17S,18S)-15,17-Dihydroxy-5,6,16-Trimethoxy-2,14,18-Trimethyl-11-Phenyl-12,19-Dioxabicyclo[13.3.1]Nonadec-3-En-13-One
[CAS# 122547-72-2]

Identification

• Name: (1S,2S,3E,5R,6S,11S,14S,15R,16R,17S,18S)-15,17-Dihydroxy-5,6,16-Trimethoxy-2,14,18-Trimethyl-11-Phenyl-12,19-Dioxabicyclo[13.3.1]Nonadec-3-En-13-One
• Synonyms: Soraphen A; S1a; 4,19-Dioxabicyclo[13.3.1]Nonadec-12-En-3-One, 1,17-Dihydroxy-10,11,18-Trimethoxy-2,14,16-Trimethyl-5-Phenyl-, (1R,2S,5S,10S,11R,12E,14S,15S,16S,17S,18R)-
• Molecular Formula: C₂₉H₄₄O₈
• Molecular Weight: 520.66
• CAS Registry Number: 122547-72-2
• SMILES: [C@H]1([C@H]2O[C@@](O)([C@H](OC)[C@H]1O)[C@H](C)C(O[C@@H](CCCC[C@H](OC)[C@H](OC)/C=C/[C@@H]2C)C3=CC=CC=C3)=O)C
• InChI: 1S/C29H44O8/c1-18-16-17-24(34-5)23(33-4)15-11-10-14-22(21-12-8-7-9-13-21)36-28(31)20(3)29(32)27(35-6)25(30)19(2)26(18)37-29/h7-9,12-13,16-20,22-27,30,32H,10-11,14-15H2,1-6H3/b17-16+/t18-,19-,20+,22-,23-,24+,25-,26-,27+,29+/m0/s1
• InChIKey: WPMGNXPRKGXGBO-OFQQMTDKSA-N

Properties

• Density: 1.162g/cm³ (Cal.)
• Boiling point: 673.149°C at 760 mmHg (Cal.)
• Flash point: 213.753°C (Cal.)