(Q105177902)

English

(3R,4S,5S)-4-[(2R,3R)-2,3-dihydroxy-3-[(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[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

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

1 reference

based on heuristic

inferred from SMILES

(5R)-4-[(3R)-3-[(5aR,7R,8S,9aR,11aR)-3a,7,8-trihydroxy-9a,11a-dimethyl-5-oxo-1H,2H,3H,5aH,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-[2,3-dihydroxy-3-(2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl]-3,5-dimethyloxolan-2-one

1 reference

based on heuristic

inferred from SMILES

mass

520.303618368 dalton

1 reference

2 references

inferred from InChIKey

based on heuristic

inferred from InChI

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

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

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

2 references

based on heuristic

inferred from InChIKey

1 reference

inferred from InChIKey

cyasterone

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

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

1 reference

based on heuristic

inferred from InChI

chemical formula

C₂₉H₄₄O₈

0 references

canonical SMILES

O=C1OC(C)C(CC(O)C(O)(C)C2CCC3(O)C4=CC(=O)C5CC(O)C(O)CC5(C)C4CCC23C)C1C

0 references

isomeric SMILES

C[C@@H]1OC(=O)[C@H](C)[C@@H]1C[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]3CC[C@]12C

0 references

found in taxon

Cyathula officinalis

1 reference

stated in

Structure elucidation of cyasterone stereoisomers isolated from Cyathula officinalis

Identifiers

InChI

InChI=1S/C29H44O8/c1-14-16(15(2)37-25(14)34)10-24(33)28(5,35)23-7-9-29(36)18-11-20(30)19-12-21(31)22(32)13-26(19,3)17(18)6-8-27(23,29)4/h11,14-17,19,21-24,31-33,35-36H,6-10,12-13H2,1-5H3/t14-,15+,16+,17+,19+,21-,22+,23+,24-,26-,27-,28-,29-/m1/s1

0 references

InChIKey

NEFYSBQJYCICOG-LGVKSGJWSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

NEFYSBQJYCICOG-LGVKSGJWSA-N

1 reference

(Q105177902)

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

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