(Q105180588)

English

(3S,4R,4aR,5R,6aR,6aS,6bR,8aR,10R,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-4a-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4,5,10-tetrol

chemical compound

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Statements

instance of

type of chemical entity

0 references

subclass of

2,2,6a,6b,9,9,12a-heptamethyl-4a-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-3,4,5,10-tetrol

1 reference

based on heuristic

inferred from SMILES

mass

622.408083436 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

(3S,4R,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-4a-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4,5,10-tetrol

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

chemical formula

C₃₅H₅₈O₉

0 references

canonical SMILES

OC1COC(OCC23C(O)CC4(C(=CCC5C6(C)CCC(O)C(C)(C)C6CCC54C)C3CC(C)(C)C(O)C2O)C)C(O)C1O

0 references

isomeric SMILES

CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@@H](O)[C@@]2(CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O

0 references

found in taxon

Centipeda minima

1 reference

stated in

Triterpenoid saponins from Centipeda minima

Identifiers

InChI

InChI=1S/C35H58O9/c1-30(2)14-19-18-8-9-22-32(5)12-11-23(37)31(3,4)21(32)10-13-33(22,6)34(18,7)15-24(38)35(19,28(42)27(30)41)17-44-29-26(40)25(39)20(36)16-43-29/h8,19-29,36-42H,9-17H2,1-7H3/t19-,20+,21-,22+,23+,24+,25-,26+,27+,28-,29-,32-,33+,34+,35-/m0/s1

0 references

InChIKey

NKGUYFRENWXBSE-JLFGYDBFSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

NKGUYFRENWXBSE-JLFGYDBFSA-N

(Q105180588)

(3S,4R,4aR,5R,6aR,6aS,6bR,8aR,10R,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-4a-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4,5,10-tetrol

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