Tubeimoside 1

Structural Information

Molecular Formula

C₆₃H₉₈O₂₉

SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC(=O)[C@]34CCC(C[C@@H]3C5=CC[C@H]6[C@]([C@@]5(C=C4)C)(CCC7[C@@]6(C[C@@H]([C@@H](C7(C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@H](CO9)OC(=O)C[C@](C)(CC(=O)O)O)O)O)O)C)C)(C)C)O)O[C@@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O

InChI

InChI=1S/C63H98O29/c1-26-38(71)42(75)46(79)53(85-26)90-49-47(88-51-44(77)39(72)30(66)23-82-51)31(67)24-83-54(49)92-56(80)63-16-14-57(2,3)18-28(63)27-10-11-35-60(7)19-29(65)50(58(4,5)34(60)12-13-62(35,9)61(27,8)15-17-63)91-55-48(43(76)40(73)32(22-64)87-55)89-52-45(78)41(74)33(25-84-52)86-37(70)21-59(6,81)20-36(68)69/h10,15,17,26,28-35,38-55,64-67,71-79,81H,11-14,16,18-25H2,1-9H3,(H,68,69)/t26-,28+,29-,30+,31-,32+,33-,34?,35+,38-,39-,40+,41-,42+,43-,44+,45+,46+,47-,48+,49+,50-,51+,52-,53-,54-,55-,59-,60-,61+,62+,63-/m0/s1

InChIKey

JXWKUXFXGOVHIM-NURBMQBGSA-N

Compound name

(3S)-5-[(3S,4R,5R,6S)-6-[(2R,3R,4S,5S,6R)-2-[[(2S,3R,6aR,6bS,8aS,12aR,14aR,14bR)-2-hydroxy-8a-[(2S,3R,4S,5S)-5-hydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,9,10,12,12a,14,14a-dodecahydropicen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3-hydroxy-3-methyl-5-oxopentanoic acid

Related CIDs

• CID 3034097