Hederagenin(465-99-6) IR1
Product NameHederagenin
CAS465-99-6
Molecular FormulaC30H48O4
Molecular Weight472.71
InChIInChI=1/C30H48O4/c1-25(2)13-15-30(24(33)34)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(32)27(4,18-31)21(26)9-12-29(22,28)6/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)/t20-,21+,22+,23-,26-,27-,28+,29+,30-/s3
InChIKey PGOYMURMZNDHNS-VGUFXWRFNA-N
SmilesC[C@@]12CC[C@]3(CCC(C)(C)C[C@@]3([H])C1=CC[C@]1([H])[C@]3(CC[C@H](O)[C@@](C)(CO)[C@]3([H])CC[C@@]21C)C)C(=O)O |&1:1,4,11,16,18,21,23,27,31,r|
