(Q105219019)

English

(1R,5R,8R)-8-[(5R,6R,8S,9S,10R,13S,14S,17R)-5,6-dihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl]-5-methyl-4-methylidene-2,6-dioxabicyclo[3.3.1]nonan-3-one

chemical compound

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type of chemical entity

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subclass of

8-(5,6-dihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl)-5-methyl-4-methylidene-2,6-dioxabicyclo[3.3.1]nonan-3-one

1 reference

1 reference

470.266838936 dalton

1 reference

1 reference

(1R,5R,8R)-8-[(5S,6S,8S,9S,10R,13S,14S,17R)-5,6-dihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl]-5-methyl-4-methylidene-2,6-dioxabicyclo[3.3.1]nonan-3-one

1 reference

based on heuristic

inferred from InChI

chemical formula

C₂₈H₃₈O₆

0 references

canonical SMILES

O=C1OC2CC(OCC2C3CCC4C5CC(O)C6(O)CC=CC(=O)C6(C)C5CCC34C)(C1=C)C

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isomeric SMILES

C=C1C(=O)O[C@@H]2C[C@@]1(C)OC[C@H]2[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)CC=CC(=O)[C@]4(C)[C@H]3CC[C@@]21C

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found in taxon

Datura metel

2 references

stated in

Cytotoxic withanolides from the flowers of Datura metel

stated in

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

Identifiers

InChI

InChI=1S/C28H38O6/c1-15-24(31)34-21-13-26(15,3)33-14-17(21)19-8-7-18-16-12-23(30)28(32)10-5-6-22(29)27(28,4)20(16)9-11-25(18,19)2/h5-6,16-21,23,30,32H,1,7-14H2,2-4H3/t16-,17-,18-,19+,20-,21+,23+,25-,26+,27-,28-/m0/s1

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InChIKey

QDXNBCJROMNCKV-DDJNLCFPSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

QDXNBCJROMNCKV-DDJNLCFPSA-N

1 reference

(Q105219019)

(1R,5R,8R)-8-[(5R,6R,8S,9S,10R,13S,14S,17R)-5,6-dihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl]-5-methyl-4-methylidene-2,6-dioxabicyclo[3.3.1]nonan-3-one

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