(Q105282294)

English

(1S,2S,4S,5R,10R,11S,13S,14R,15R,18S)-15-[(1S)-1-[(1R,4S,6R)-1,6-dimethyl-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-5,13-dihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one

chemical compound

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Statements

instance of

type of chemical entity

0 references

subclass of

15-(1-{1,6-dimethyl-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl}ethyl)-5,13-dihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.0²,⁴.0⁵,¹⁰.0¹⁴,¹⁸]octadec-7-en-9-one

1 reference

based on heuristic

inferred from SMILES

mass

486.261753556 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

(1S,2S,4S,5R,10R,11S,13S,14R,15R,18S)-15-[(1S)-1-[(1S,4R,6S)-1,6-dimethyl-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-5,13-dihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one

1 reference

based on heuristic

inferred from InChI

chemical formula

C₂₈H₃₈O₇

0 references

canonical SMILES

O=C1OC(CC2(OC12C)C)C(C)C3CCC4C5C6OC6C7(O)CC=CC(=O)C7(C)C5CC(O)C34C

0 references

isomeric SMILES

C[C@H]([C@@H]1C[C@@]2(C)O[C@@]2(C)C(=O)O1)[C@H]1CC[C@H]2[C@@H]3[C@@H]4O[C@@H]4[C@@]4(O)CC=CC(=O)[C@]4(C)[C@H]3C[C@H](O)[C@@]21C

0 references

found in taxon

Datura ferox

1 reference

stated in

Withanolides of Datura spp. and hybrids

Datura quercifolia

1 reference

stated in

Withanolides of Datura spp. and hybrids

Identifiers

InChI

InChI=1S/C28H38O7/c1-13(17-12-24(2)27(5,35-24)23(31)33-17)14-8-9-15-20-16(11-19(30)25(14,15)3)26(4)18(29)7-6-10-28(26,32)22-21(20)34-22/h6-7,13-17,19-22,30,32H,8-12H2,1-5H3/t13-,14+,15-,16-,17-,19-,20-,21-,22-,24+,25+,26-,27-,28-/m0/s1

0 references

InChIKey

UZLXIIADBIXQHY-CSPVMCGDSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

UZLXIIADBIXQHY-CSPVMCGDSA-N

(Q105282294)

(1S,2S,4S,5R,10R,11S,13S,14R,15R,18S)-15-[(1S)-1-[(1R,4S,6R)-1,6-dimethyl-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-5,13-dihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one

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Identifiers

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