GHS
GHS Classification Search
(E)-(3I(2),6I+/-,12I(2))-3,12-Dihydroxy-6-[[6-O-(1-oxo-2-butenyl)-I(2)-D-glucopyranosyl]oxy]dammar-24-en-20-yl I(2)-D-glucopyranoside
CAS Number: 171674-97-8
IUPAC name: [(2R,3S,4S,5R,6R)-6-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-but-2-enoate
Molecular formula: C46H76O15
Molecular weight: 869.1
InChI: InChI=1S/C46H76O15/c1-10-12-31(50)57-22-28-34(52)36(54)37(55)40(60-28)58-26-20-45(8)29(43(6)17-15-30(49)42(4,5)39(26)43)19-25(48)32-24(14-18-44(32,45)7)46(9,16-11-13-23(2)3)61-41-38(56)35(53)33(51)27(21-47)59-41/h10,12-13,24-30,32-41,47-49,51-56H,11,14-22H2,1-9H3/b12-10+/t24-,25+,26-,27+,28+,29+,30-,32-,33+,34+,35-,36-,37+,38+,39-,40+,41-,43+,44+,45+,46-/m0/s1
InChIKey: HMPXCABYJUUDEV-STYIPFKDSA-N
SMILES: C/C=C/C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2C[C@@]3([C@H](C[C@H]([C@H]4[C@]3(CC[C@@H]4[C@](C)(CCC=C(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)[C@@]6([C@@H]2C([C@H](CC6)O)(C)C)C)C)O)O)O
EINECS: -
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