(Q105140896)

English

(2R,3R,4S,5S,6R)-2-[[(3S,5R,6R,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

chemical compound

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instance of

type of chemical entity

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subclass of

2-[[17-(5-Ethyl-6-methylheptan-2-yl)-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

1 reference

based on heuristic

inferred from SMILES

mass

610.444468944 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₅H₆₂O₈

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canonical SMILES

OCC1OC(OC2CCC3(C)C4CCC5(C)C(CCC5C4CC(O)C3(O)C2)C(C)CCC(CC)C(C)C)C(O)C(O)C1O

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isomeric SMILES

CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C

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found in taxon

Panax ginseng

1 reference

stated in

Chemical constituents from seeds of Panax ginseng: structure of new dammarane-type triterpene ketone, panaxadione, and hplc comparisons of seeds and flesh

Saussurea cordifolia

1 reference

stated in

Chemical constituents from Saussurea cordifolia

Identifiers

InChI

InChI=1S/C35H62O8/c1-7-21(19(2)3)9-8-20(4)24-10-11-25-23-16-28(37)35(41)17-22(12-15-34(35,6)26(23)13-14-33(24,25)5)42-32-31(40)30(39)29(38)27(18-36)43-32/h19-32,36-41H,7-18H2,1-6H3/t20-,21-,22+,23+,24-,25+,26+,27-,28-,29-,30+,31-,32-,33-,34-,35+/m1/s1

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InChIKey

KGOXHMOIWNXGRZ-RSMRVGMWSA-N

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1 reference

17 September 2022

inferred from InChIKey

(Q105140896)

(2R,3R,4S,5S,6R)-2-[[(3S,5R,6R,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Statements

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