(Q105158123)

English

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

1 reference

based on heuristic

inferred from SMILES

mass

544.412774892 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₄H₅₆O₅

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canonical SMILES

OC1COC(OC2CCC3(C)C4C(=CCC3C2)C5CCC(C(C=CC(CC)C(C)C)C)C5(C)CC4)C(O)C1O

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isomeric SMILES

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

Chrysophyllum africanum

1 reference

stated in

Fatty acid esters of triterpenoids and steroid glycosides from Gambeya africana.

Gambeya africana

1 reference

stated in

Fatty acid esters of triterpenoids and steroid glycosides from Gambeya africana.

Identifiers

InChI

InChI=1S/C34H56O5/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(39-32-31(37)30(36)29(35)19-38-32)14-16-33(23,5)28(25)15-17-34(26,27)6/h8-9,11,20-24,26-32,35-37H,7,10,12-19H2,1-6H3/b9-8+/t21-,22+,23+,24+,26-,27+,28+,29-,30+,31-,32+,33+,34-/m1/s1

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InChIKey

LVXXPIALNMJBCK-YFKJOFLKSA-N

0 references

1 reference

17 September 2022

inferred from InChIKey

(Q105158123)

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

Statements

Identifiers

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