Triterpenoid saponin tub

Structural Information

Molecular Formula

C₆₅H₁₀₂O₂₉

SMILES

C[C@H]1[C@H]2[C@H]([C@H]([C@@H](O1)O[C@@H]3[C@H]([C@@H](CO[C@H]3OC(=O)[C@@]45CC[C@@]6(C(=CC[C@]7([C@]6(CC[C@H]8[C@@]7(C[C@@H]([C@@H]([C@@]8(C)CO)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)C(=O)C[C@](CC(=O)O2)(C)O)O)O)O)O)C)C)C)[C@@]4(CC(CC5)(C)C)C)C)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O

InChI

InChI=1S/C65H102O29/c1-27-45-47(90-51-42(79)36(73)30(70)23-84-51)44(81)53(86-27)91-48-37(74)31(71)24-85-54(48)94-56(82)65-17-15-57(2,3)25-62(65,8)34-12-14-64(10)61(7)20-29(69)50(59(5,26-67)33(61)11-13-63(64,9)60(34,6)16-18-65)93-55-49(40(77)38(75)32(22-66)87-55)92-52-43(80)39(76)41(78)46(89-52)28(68)19-58(4,83)21-35(72)88-45/h12,27,29-33,36-55,66-67,69-71,73-81,83H,11,13-26H2,1-10H3/t27-,29-,30+,31+,32+,33+,36-,37-,38+,39-,40-,41+,42+,43+,44+,45-,46-,47-,48+,49+,50-,51-,52-,53-,54-,55-,58-,59-,60+,61-,62-,63-,64+,65+/m0/s1

InChIKey

BMCOIOWWHJTOPU-PIZJLCQLSA-N

Compound name

(1S,4S,7R,8S,9R,11S,13S,14S,18S,21R,22R,23S,24R,25R,27R,28S,29S,30R,32R,34R,35S,37S,38S,41R,42R,46S,53S,54R,56S,57R)-7,8,18,22,23,24,28,29,35,57-decahydroxy-30,54-bis(hydroxymethyl)-13,18,37,41,42,46,48,48,53,54-decamethyl-56-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-3,5,10,12,15,26,31,33,55-nonaoxadecacyclo[39.9.3.211,14.121,25.134,38.01,46.04,9.027,32.037,42.045,53]heptapentacont-44-ene-2,16,20-trione

Related CIDs

• CID 73362