(Q105216089)

English

(2R)-2-[(1R)-2-hydroxy-1-[(5R,6R,8S,9S,10R,12R,13S,14S,17R)-5,6,12-trihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

2-[2-hydroxy-1-(5,6,12-trihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl)ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one

1 reference

based on heuristic

inferred from SMILES

mass

488.27740362 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₂₈H₄₀O₇

0 references

canonical SMILES

O=C1OC(CC(=C1C)C)C(CO)C2CCC3C4CC(O)C5(O)CC=CC(=O)C5(C)C4CC(O)C23C

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isomeric SMILES

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

0 references

found in taxon

Datura metel

1 reference

stated in

Baimantuoluolines D – F, Three New Withanolides from the Flower ofDatura metel L.

Identifiers

InChI

InChI=1S/C28H40O7/c1-14-10-21(35-25(33)15(14)2)17(13-29)19-8-7-18-16-11-24(32)28(34)9-5-6-22(30)27(28,4)20(16)12-23(31)26(18,19)3/h5-6,16-21,23-24,29,31-32,34H,7-13H2,1-4H3/t16-,17-,18-,19+,20-,21+,23+,24+,26-,27-,28-/m0/s1

0 references

InChIKey

PXBJIGCBUIUIPR-OOHVVAOXSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

PXBJIGCBUIUIPR-OOHVVAOXSA-N

(Q105216089)

(2R)-2-[(1R)-2-hydroxy-1-[(5R,6R,8S,9S,10R,12R,13S,14S,17R)-5,6,12-trihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one

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