(Q105205730)

English

[(3R,5R,8R,9R,10R,13R,14R,17S)-17-[(2S)-6-hydroperoxy-2-hydroxy-6-methylheptan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

[17-(6-hydroperoxy-2-hydroxy-6-methylheptan-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

1 reference

based on heuristic

inferred from SMILES

mass

520.412774892 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₂H₅₆O₅

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canonical SMILES

O=C(OC1CCC2(C)C(CCC3(C)C2CCC4C(CCC43C)C(O)(C)CCCC(OO)(C)C)C1(C)C)C

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isomeric SMILES

CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@H]2[C@@H]([C@@](C)(O)CCCC(C)(C)OO)CC[C@]23C)C1(C)C

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found in taxon

Aglaia abbreviata

1 reference

stated in

Triterpenoids from Aglaia abbreviata and their cytotoxic activities.

Aglaia elaeagnoidea

1 reference

stated in

Triterpenoids from Aglaia abbreviata and their cytotoxic activities.

Identifiers

InChI

InChI=1S/C32H56O5/c1-21(33)36-26-15-18-29(6)24(28(26,4)5)14-20-31(8)25(29)12-11-22-23(13-19-30(22,31)7)32(9,34)17-10-16-27(2,3)37-35/h22-26,34-35H,10-20H2,1-9H3/t22-,23+,24+,25-,26-,29+,30-,31-,32+/m1/s1

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InChIKey

PCHIVLNSEKZZQK-QFNQZFPKSA-N

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2 references

26 December 2021

matched by identifier from

InChIKey

PCHIVLNSEKZZQK-QFNQZFPKSA-N

1 reference

(Q105205730)

[(3R,5R,8R,9R,10R,13R,14R,17S)-17-[(2S)-6-hydroperoxy-2-hydroxy-6-methylheptan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

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