(Q105341998)

English

(3aR,3bS,5aS,6R,8aS,8bS,10R,10aS)-6-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-10-hydroxy-3a,5a-dimethyl-3-oxo-1,2,3b,4,5,6,7,8,8a,8b,9,10-dodecahydroindeno[6,7-e]indene-10a-carbaldehyde

chemical compound

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instance of

type of chemical entity

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subclass of

chemical compound

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mass

456.28757438 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₂₈H₄₀O₅

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canonical SMILES

O=CC12CCC(=O)C2(C)C3CCC4(C)C(CCC4C3CC1O)C(C)C5OC(=O)C(=C(C)C5)C

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isomeric SMILES

CC1=C(C)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@@H](O)[C@]5(C=O)CCC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1

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found in taxon

Withania aristata

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stated in

Identifiers

InChI

InChI=1S/C28H40O5/c1-15-12-22(33-25(32)16(15)2)17(3)19-6-7-20-18-13-24(31)28(14-29)11-9-23(30)27(28,5)21(18)8-10-26(19,20)4/h14,17-22,24,31H,6-13H2,1-5H3/t17-,18-,19+,20-,21-,22+,24+,26+,27-,28+/m0/s1

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InChIKey

XTYIOCWTSQNVAO-AUOICCDLSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

XTYIOCWTSQNVAO-AUOICCDLSA-N

1 reference

(Q105341998)

(3aR,3bS,5aS,6R,8aS,8bS,10R,10aS)-6-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-10-hydroxy-3a,5a-dimethyl-3-oxo-1,2,3b,4,5,6,7,8,8a,8b,9,10-dodecahydroindeno[6,7-e]indene-10a-carbaldehyde

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