GHS
GHS Classification Search
19-Norcholesta-1,3,5(10)-triene-11,22-dione, 25-(acetyloxy)-2-[(O-6-deoxy-I+/--L-mannopyranosyl-(1a4)-O-I(2)-D-glucopyranosyl-(1a6)-I(2)-D-glucopyranosyl)oxy]-3,16,20-trihydroxy-4,9,14-trimethyl-, (9I(2),16I+/-)-
CAS Number: 178062-93-6
IUPAC name: [(6R)-6-[(8S,9R,13R,14S,16R,17R)-2-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,16-dihydroxy-4,9,13,14-tetramethyl-11-oxo-7,8,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxoheptan-2-yl] acetate
Molecular formula: C49H74O22
Molecular weight: 1015.1
InChI: InChI=1S/C49H74O22/c1-19-22-10-11-28-46(6)15-24(52)41(49(9,64)29(53)12-13-45(4,5)71-21(3)51)47(46,7)16-30(54)48(28,8)23(22)14-25(31(19)55)67-44-38(62)35(59)33(57)27(69-44)18-65-42-39(63)36(60)40(26(17-50)68-42)70-43-37(61)34(58)32(56)20(2)66-43/h14,20,24,26-28,32-44,50,52,55-64H,10-13,15-18H2,1-9H3/t20-,24+,26+,27+,28-,32-,33+,34+,35-,36+,37+,38+,39+,40+,41-,42+,43-,44+,46-,47+,48-,49-/m0/s1
InChIKey: MTLIDTCASADKNT-BWQLMTILSA-N
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC4=C(C(=C5CC[C@H]6[C@@]7(C[C@H]([C@@H]([C@]7(CC(=O)[C@]6(C5=C4)C)C)[C@](C)(C(=O)CCC(C)(C)OC(=O)C)O)O)C)C)O)O)O)O)CO)O)O)O
EINECS: -
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