3-O-Caffeoyl-betulin

• Synonyms:

  3-(E)-Caffeoylbetulin; Betulin 3-O-caffeate; Betulin-3-caffeate; Betulin-3β-yl Caffeate; Caffeic Acid Betulin Ester; Lup-20(29)en-28-ol 3-caffeate; Lup-20(29)en-28-ol-3β-yl Caffeate;

• Hazard Statement:

  No Data Available

• Smiles:

  C(O)[C@]12[C@@]([C@@]3([C@](C)([C@@]4(C)[C@](CC3)([C@]5(C)[C@@](CC4)(C(C)(C)[C@@H](OC(/C=C/C6=CC(O)=C(O)C=C6)=O)CC5)[H])[H])CC1)[H])([C@H](C(C)=C)CC2)[H]

• Molecular Formula:

  C39H56O5

• Molecular Weight:

  604.87

• InChI:

  InChI=1S/C39H56O5/c1-24(2)26-14-19-39(23-40)21-20-37(6)27(34(26)39)10-12-31-36(5)17-16-32(35(3,4)30(36)15-18-38(31,37)7)44-33(43)13-9-25-8-11-28(41)29(42)22-25/h8-9,11,13,22,26-27,30-32,34,40-42H,1,10,12,14-21,23H2,2-7H3/b13-9+/t26-,27+,30-,31+,32-,34+,36-,37+,38+,39+/m0/s1

• Additionnal Information:

  IUPAC name: (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysen-9-yl (E)-3-(3,4-dihydroxyphenyl)acrylate

• Shipping Conditions:

  Room Temperature

• CAS Number:

  89130-86-9