(Q105351701)

English

[(3S,5R,9R,10R,13R,14S,17S)-14-hydroxy-10,13-dimethyl-6-oxo-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-3-yl] benzoate

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

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

1 reference

based on heuristic

inferred from SMILES

mass

568.340003876 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₄H₄₈O₇

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canonical SMILES

O=C(OC1CCC2(C)C3C(=CC(=O)C2C1)C4(O)CCC(C(O)(C)C(O)CCC(O)(C)C)C4(C)CC3)C=5C=CC=CC5

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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](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C

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found in taxon

Silene vulgaris

1 reference

stated in

Phytoecdysteroids from the Silene genus

Silene wallichiana

1 reference

stated in

Phytoecdysteroids from the Silene genus

Identifiers

InChI

InChI=1S/C34H48O7/c1-30(2,38)15-14-28(36)33(5,39)27-13-18-34(40)24-20-26(35)25-19-22(41-29(37)21-9-7-6-8-10-21)11-16-31(25,3)23(24)12-17-32(27,34)4/h6-10,20,22-23,25,27-28,36,38-40H,11-19H2,1-5H3/t22-,23-,25-,27-,28+,31+,32+,33+,34+/m0/s1

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InChIKey

YPJCFUQHVHIYDL-GOLHVBARSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

YPJCFUQHVHIYDL-GOLHVBARSA-N

(Q105351701)

[(3S,5R,9R,10R,13R,14S,17S)-14-hydroxy-10,13-dimethyl-6-oxo-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-3-yl] benzoate

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Identifiers

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