(Q105122400)

English

[(E,6R)-6-[(2S,8S,9R,10R,13R,14S,16R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate

group of stereoisomers with the chemical formula C₃₂H₄₆O₈

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Statements

instance of

group of stereoisomers

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subclass of

cucurbitane triterpenoid

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inferred from

cucurbitane triterpenoid

mass

558.319268432 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₂H₄₆O₈

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canonical SMILES

O=C(OC(C=CC(=O)C(O)(C)C1C(O)CC2(C)C3CC=C4C(CC(O)C(=O)C4(C)C)C3(C(=O)CC12C)C)(C)C)C

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isomeric SMILES

CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)C1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C

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found in taxon

Centaurea malacitana

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stated in

Germacranolides from Centaurea melitensis

Centaurea nicaeensis

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stated in

Sesquiterpene lactones and other constituents of Centaurea nicaensis

Identifiers

InChI

InChI=1S/C32H46O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-13,19-22,25,34-35,39H,11,14-16H2,1-9H3/b13-12+/t19-,20+,21-,22+,25?,29+,30-,31+,32+/m1/s1

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InChIKey

IXQKXEUSCPEQRD-ALLWXVAWSA-N

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1 reference

17 September 2022

inferred from InChIKey

1 reference

(Q105122400)

[(E,6R)-6-[(2S,8S,9R,10R,13R,14S,16R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate

Statements

Identifiers

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