(Q105352142)

English

(3S,4S,5R)-4-[(2R,3R)-2,3-dihydroxy-3-[(2S,3R,5S,9R,10R,13R,14S,17S)-2,3,5,14-tetrahydroxy-10,13-dimethyl-6-oxo-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]butyl]-3,5-dimethyloxolan-2-one

chemical compound

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Statements

instance of

type of chemical entity

0 references

subclass of

4-{3-[(1S,5aS,7R,8S,9aR,11aR)-3a,5a,7,8-tetrahydroxy-9a,11a-dimethyl-5-oxo-1H,2H,3H,6H,7H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-1-yl]-2,3-dihydroxybutyl}-3,5-dimethyloxolan-2-one

1 reference

based on heuristic

inferred from SMILES

4-(3-{3a,5a,7,8-tetrahydroxy-9a,11a-dimethyl-5-oxo-1H,2H,3H,6H,7H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-1-yl}-2,3-dihydroxybutyl)-3,5-dimethyloxolan-2-one

1 reference

based on heuristic

inferred from SMILES

mass

536.298532988 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

(3S,4S,5R)-4-[(2S,3R)-2,3-dihydroxy-3-[(2S,3R,5S,9S,10R,13R,14S,17S)-2,3,5,14-tetrahydroxy-10,13-dimethyl-6-oxo-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]butyl]-3,5-dimethyloxolan-2-one

2 references

based on heuristic

inferred from InChIKey

1 reference

C₂₉H₄₄O₉

0 references

canonical SMILES

O=C1OC(C)C(CC(O)C(O)(C)C2CCC3(O)C4=CC(=O)C5(O)CC(O)C(O)CC5(C)C4CCC23C)C1C

0 references

isomeric SMILES

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

0 references

found in taxon

Ajuga decumbens

1 reference

stated in

Cancer chemopreventive agents (antitumor-promoters) from Ajuga decumbens

Ajuga reptans

4 references

stated in

A New family of phytoecdysteroids isolated from aerial part of Ajuga reptans var. atropurpurea

stated in

New phytoecdysteroids from roots of Ajuga reptans varieties

stated in

Phytoecdysteroid production by Ajuga reptans tissue cultures

stated in

Ecdysteroids from Ajuga iva

Identifiers

InChI

InChI=1S/C29H44O9/c1-14-16(15(2)38-24(14)34)10-22(32)27(5,35)21-7-9-28(36)18-11-23(33)29(37)13-20(31)19(30)12-26(29,4)17(18)6-8-25(21,28)3/h11,14-17,19-22,30-32,35-37H,6-10,12-13H2,1-5H3/t14-,15+,16-,17-,19-,20+,21-,22+,25+,26+,27+,28+,29+/m0/s1

0 references

InChIKey

YQCOGGGDJXBMBU-JIVHLSMOSA-N

0 references

1 reference

17 September 2022

inferred from InChIKey

1 reference

1 reference

http://www.lipidmaps.org/rest/compound/lm_id/LM/all/download

retrieved

15 April 2024

InChIKey

YQCOGGGDJXBMBU-JIVHLSMOSA-N

based on heuristic

InChIKey match

(Q105352142)

(3S,4S,5R)-4-[(2R,3R)-2,3-dihydroxy-3-[(2S,3R,5S,9R,10R,13R,14S,17S)-2,3,5,14-tetrahydroxy-10,13-dimethyl-6-oxo-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]butyl]-3,5-dimethyloxolan-2-one

Statements

Identifiers

Sitelinks

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