(Q105352144)

English

(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

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

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

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

mass

536.298532988 dalton

1 reference

2 references

inferred from InChIKey

based on heuristic

inferred from InChI

(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

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

chemical formula

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

Cyathula capitata

1 reference

stated in

Sengosterone, an insect metamorphosing substance from Cyathula capitata: structure

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-SELQYXHCSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

YQCOGGGDJXBMBU-SELQYXHCSA-N

(Q105352144)

(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

Statements

Identifiers

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