Alliumoside d

Structural Information

Molecular Formula

C₆₃H₁₀₄O₃₂

SMILES

C[C@H]1[C@H]2[C@H](CC3[C@@]2(CCC4C3CC=C5[C@@]4(CCC(C5)[C@]6([C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O[C@@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C)C)O[C@@]1(CCC(C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O

InChI

InChI=1S/C63H104O32/c1-22(21-84-55-47(78)44(75)39(70)32(17-64)87-55)9-14-62(83)23(2)36-31(93-62)16-30-28-8-7-26-15-27(10-12-60(26,5)29(28)11-13-61(30,36)6)63(95-59-51(82)46(77)41(72)34(19-66)89-59)54(92-58-50(81)45(76)40(71)33(18-65)88-58)53(91-57-49(80)43(74)38(69)25(4)86-57)52(35(20-67)94-63)90-56-48(79)42(73)37(68)24(3)85-56/h7,22-25,27-59,64-83H,8-21H2,1-6H3/t22?,23-,24-,25-,27?,28?,29?,30?,31-,32+,33+,34+,35+,36-,37-,38-,39+,40+,41+,42+,43+,44-,45-,46-,47+,48+,49+,50+,51+,52+,53-,54+,55+,56-,57-,58+,59-,60-,61-,62+,63+/m0/s1

InChIKey

NVMFOPGJOKRLTD-OMQHOTSQSA-N

Compound name

(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(4S,6R,7S,8R,9S,13R)-6-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Related CIDs

• CID 3043811