GHS
GHS Classification Search
Betulin 3-caffeate
2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, (3β)-3-hydroxylup-20(29)-en-28-yl ester, (2E)-, (3β)-28-Hydroxylup-20(29)-en-3-yl (2E)-3-(3,4-dihydroxyphenyl)acrylate, Betulin 3-caffeate, (3β)-3-Hydroxylup-20(29)-en-28-yl (2E)-3-(3,4-dihydroxyphenyl)acrylate, 2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, (3β)-28-hydroxylup-20(29)-en-3-yl ester, (2E)-
CAS Number: 89130-86-9
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-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Molecular formula: C39H56O5
Molecular weight: 604.86
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
InChIKey: VOQSZICWRNPAMF-IUGYEWCASA-N
SMILES: -
EINECS: CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)/C=C/C6=CC(=C(C=C6)O)O)C)CO
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