(Q105126146)

English

(2S)-2-[(1S)-1-[(5R,6R,8R,9R,10S,13S,14R,17S)-5-chloro-6,14,17-trihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-yl]-1-hydroxyethyl]-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

6-(1-{5a-chloro-1,3a,5-trihydroxy-9a,11a-dimethyl-9-oxo-2H,3H,3bH,4H,5H,6H,9bH,10H,11H-cyclopenta[a]phenanthren-1-yl}-1-hydroxyethyl)-3,4-dimethyl-5,6-dihydropyran-2-one

1 reference

based on heuristic

inferred from SMILES

mass

522.238431268 dalton

1 reference

1 reference

C₂₈H₃₉ClO₇

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canonical SMILES

O=C1OC(CC(=C1C)C)C(O)(C)C2(O)CCC3(O)C4CC(O)C5(Cl)CC=CC(=O)C5(C)C4CCC32C

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isomeric SMILES

CC1=C(C)C(=O)O[C@H]([C@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4C[C@@H](O)[C@@]5(Cl)CC=CC(=O)[C@]5(C)[C@@H]4CC[C@]23C)C1

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found in taxon

Withania somnifera

1 reference

stated in

Withanolide C, A chlorinated withanolide from Withania somnifera

Identifiers

InChI

InChI=1S/C28H39ClO7/c1-15-13-21(36-22(32)16(15)2)25(5,33)28(35)12-11-27(34)18-14-20(31)26(29)9-6-7-19(30)24(26,4)17(18)8-10-23(27,28)3/h6-7,17-18,20-21,31,33-35H,8-14H2,1-5H3/t17-,18-,20-,21+,23+,24+,25+,26+,27-,28+/m1/s1

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InChIKey

JEJZNYLQNCIUEG-GAYBLMNASA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

JEJZNYLQNCIUEG-GAYBLMNASA-N

(Q105126146)

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

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