CYMARIN(508-77-0) IR1
Molecular FormulaC30H44O9
Molecular Weight548.66
InChIInChI=1/C30H44O9/c1-17-26(33)23(36-3)13-25(38-17)39-19-4-9-28(16-31)21-5-8-27(2)20(18-12-24(32)37-15-18)7-11-30(27,35)22(21)6-10-29(28,34)14-19/h12,16-17,19-23,25-26,33-35H,4-11,13-15H2,1-3H3/t17-,19+,20-,21+,22-,23+,25+,26-,27-,28+,29+,30+/s3
InChIKey XQCGNURMLWFQJR-CHSPJBRNNA-N
Smiles[C@]12([C@@]3([H])CC[C@]4(C)[C@H](CC[C@]4(O)[C@]3([H])CC[C@]1(O)C[C@@H](O[C@@H]1O[C@@H]([C@@H](O)[C@@H](OC)C1)C)CC2)C1=CC(=O)OC1)C=O |&1:0,1,5,7,10,12,16,19,21,23,24,26,r|
KBr disc
