(Q105311744)

English

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

chemical compound

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instance of

type of chemical entity

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1 reference

(1S,5aR,7R,8S,9aR,9bR,10R,11aR)-3a,7,8,10-tetrahydroxy-9a,11a-dimethyl-1-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1H,2H,3H,5aH,6H,7H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-5-one

1 reference

based on heuristic

inferred from SMILES

mass

496.303618368 dalton

1 reference

2 references

inferred from InChIKey

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inferred from InChIKey

1 reference

C₂₇H₄₄O₈

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canonical SMILES

O=C1C=C2C(C(O)CC3(C)C(CCC23O)C(O)(C)C(O)CCC(O)(C)C)C4(C)CC(O)C(O)CC14

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isomeric SMILES

CC(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]3[C@H](O)C[C@]12C

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found in taxon

Ajuga turkestanica

1 reference

stated in

Phytoecdysones of Ajuga turkestanica. II

Identifiers

InChI

InChI=1S/C27H44O8/c1-23(2,33)8-7-21(32)26(5,34)20-6-9-27(35)15-11-16(28)14-10-17(29)18(30)12-24(14,3)22(15)19(31)13-25(20,27)4/h11,14,17-22,29-35H,6-10,12-13H2,1-5H3/t14-,17+,18-,19+,20-,21+,22+,24-,25+,26+,27-/m0/s1

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InChIKey

WSBAGDDNVWTLOM-OQPOSEDYSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

WSBAGDDNVWTLOM-OQPOSEDYSA-N

(Q105311744)

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

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