(Q105029226)

English

[(2S,3S,4S,5R,6R)-6-[[(3S,8R,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13,14-trimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trimethyloxan-2-yl]methanol

chemical compound

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instance of

type of chemical entity

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subclass of

[6-[[17-(5-Ethyl-6-methylheptan-2-yl)-10,13,14-trimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trimethyloxan-2-yl]methanol

1 reference

based on heuristic

inferred from SMILES

mass

584.516846036 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₉H₆₈O₃

0 references

canonical SMILES

OCC1OC(OC2CC3=CCC4C(CCC5(C)C(CCC45C)C(C)CCC(CC)C(C)C)C3(C)CC2)C(C)C(C)C1C

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isomeric SMILES

CC[C@@H](CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](C)[C@H](C)[C@H]5C)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C

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found in taxon

Euphorbia hirta

1 reference

stated in

Two novel butanol rhamnosides from an Indian traditional herb, Euphorbia hirta.

Identifiers

InChI

InChI=1S/C39H68O3/c1-11-29(24(2)3)13-12-25(4)32-17-20-39(10)34-15-14-30-22-31(16-19-37(30,8)33(34)18-21-38(32,39)9)41-36-28(7)26(5)27(6)35(23-40)42-36/h14,24-29,31-36,40H,11-13,15-23H2,1-10H3/t25-,26+,27+,28-,29+,31+,32-,33+,34-,35-,36-,37+,38-,39+/m1/s1

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InChIKey

HJGBKHXYIKVUAR-SXJAZSPJSA-N

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1 reference

17 September 2022

inferred from InChIKey

(Q105029226)

[(2S,3S,4S,5R,6R)-6-[[(3S,8R,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13,14-trimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trimethyloxan-2-yl]methanol

Statements

Identifiers

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