(Q105132405)

English

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

chemical compound

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type of chemical entity

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subclass of

methyl 2,5,6-trihydroxy-2-methyl-6-(2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)heptanoate

1 reference

based on heuristic

inferred from SMILES

mass

524.298532988 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

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

1 reference

based on heuristic

inferred from InChI

chemical formula

C₂₈H₄₄O₉

0 references

canonical SMILES

O=C1C=C2C(CCC3(C)C(CCC23O)C(O)(C)C(O)CCC(O)(C(=O)OC)C)C4(C)CC(O)C(O)CC14

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isomeric SMILES

COC(=O)[C@](C)(O)CC[C@@H](O)[C@@](C)(O)[C@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@@H](O)C[C@@]4(C)[C@@H]3CC[C@]12C

0 references

found in taxon

Rhaponticum carthamoides

1 reference

stated in

Chemistry and pharmacology of Rhaponticum carthamoides: a review.

Identifiers

InChI

InChI=1S/C28H44O9/c1-24-14-20(31)19(30)13-17(24)18(29)12-16-15(24)6-9-25(2)21(7-11-28(16,25)36)27(4,35)22(32)8-10-26(3,34)23(33)37-5/h12,15,17,19-22,30-32,34-36H,6-11,13-14H2,1-5H3/t15-,17+,19+,20+,21+,22-,24+,25-,26-,27+,28+/m1/s1

0 references

InChIKey

JOLKVOVVLSTPTC-YBAGWOFESA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

JOLKVOVVLSTPTC-YBAGWOFESA-N

(Q105132405)

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

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