(Q105267610)

English

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

chemical compound

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instance of

type of chemical entity

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subclass of

2-{[1-(5-ethyl-6-methylheptan-2-yl)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-7-yl]oxy}-6-[(tridecyloxy)methyl]oxane-3,4,5-triol

1 reference

based on heuristic

inferred from SMILES

mass

758.642440472 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₄₈H₈₆O₆

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canonical SMILES

OC1C(OC2CC3=CCC4C(CCC5(C)C(CCC45)C(C)CCC(CC)C(C)C)C3(C)CC2)OC(COCCCCCCCCCCCCC)C(O)C1O

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isomeric SMILES

CCCCCCCCCCCCCOC[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@@H]3CC[C@@]3(C)[C@H]4CC[C@@H]3[C@H](C)CC[C@@H](CC)C(C)C)C2)[C@H](O)[C@@H](O)[C@@H]1O

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found in taxon

Serenoa repens

1 reference

stated in

The contents of sabal fruits and testing of their anti-inflammatory effect

Identifiers

InChI

InChI=1S/C48H86O6/c1-8-10-11-12-13-14-15-16-17-18-19-30-52-32-42-43(49)44(50)45(51)46(54-42)53-37-26-28-47(6)36(31-37)22-23-38-40-25-24-39(48(40,7)29-27-41(38)47)34(5)20-21-35(9-2)33(3)4/h22,33-35,37-46,49-51H,8-21,23-32H2,1-7H3/t34-,35-,37+,38+,39-,40+,41+,42-,43-,44+,45-,46-,47+,48-/m1/s1

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InChIKey

TYNXLLATMHVIDA-UTXXJABXSA-N

0 references

1 reference

17 September 2022

inferred from InChIKey

(Q105267610)

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

Statements

Identifiers

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