(Q105381970)

English

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

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

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

1 reference

based on heuristic

inferred from SMILES

mass

446.339609952 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₂₈H₄₆O₄

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canonical SMILES

O=C(CC(C)C(C)C)C(C)C1CCC2C3(O)C=CC4(O)CC(O)CCC4(C)C3CCC12C

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isomeric SMILES

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

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found in taxon

Ligularia nanchuanica

1 reference

stated in

Chemical constituents from Ligularia nanchuanica

Identifiers

InChI

InChI=1S/C28H46O4/c1-17(2)18(3)15-22(30)19(4)21-7-8-23-25(21,5)11-10-24-26(6)12-9-20(29)16-27(26,31)13-14-28(23,24)32/h13-14,17-21,23-24,29,31-32H,7-12,15-16H2,1-6H3/t18-,19-,20-,21+,23+,24+,25+,26+,27+,28-/m0/s1

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InChIKey

ZRGWVHMNUYCRPZ-BXDWAEKKSA-N

0 references

1 reference

17 September 2022

inferred from InChIKey

(Q105381970)

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

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