(Q105181472)

English

[(1S,3R)-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-[(5S,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]butyl] acetate

chemical compound

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instance of

type of chemical entity

0 references

subclass of

23-Acetylalismol B;23-O-Acetylalisol B;Alisol B monoacetate;Alisol B acetate

1 reference

based on heuristic

inferred from SMILES

[(1S,3R)-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-[(8S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]butyl] acetate

1 reference

based on heuristic

inferred from SMILES

3-[(3aR,3bS,5aR,9aS,9bR)-10-hydroxy-3a,3b,6,6,9a-pentamethyl-7-oxo-2H,3H,4H,5H,5aH,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-1-yl]-1-[(2R)-3,3-dimethyloxiran-2-yl]butyl acetate

1 reference

based on heuristic

inferred from SMILES

3-[(3aR,9aS,9bS)-10-hydroxy-3a,3b,6,6,9a-pentamethyl-7-oxo-2H,3H,4H,5H,5aH,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-1-yl]-1-(3,3-dimethyloxiran-2-yl)butyl acetate

1 reference

based on heuristic

inferred from SMILES

mass

514.3658247 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

11-Hydroxy-24,25-epoxy-3-oxoprotost-13(17)-en-23-yl acetate

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

[(1S,3S)-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-[(5R,8S,9R,10S,11S,14S)-11-hydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]butyl] acetate

1 reference

1 reference

C₃₂H₅₀O₅

0 references

canonical SMILES

O=C(OC(CC(C1=C2CC(O)C3C4(C)CCC(=O)C(C)(C)C4CCC3(C)C2(C)CC1)C)C5OC5(C)C)C

0 references

isomeric SMILES

CC(=O)O[C@@H](C[C@@H](C)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@H]4CC[C@]3(C)[C@@]2(C)CC1)[C@H]1OC1(C)C

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found in taxon

Alisma plantago-aquatica

2 references

stated in

Terpenoids of Alisma orientale rhizome and the crude drug alismatis rhizoma

stated in

Crude Drugs from Aquatic Plants. II. On the Constituents of the Rhizome of Alisma orientale JUZEP. Originating from Japan, Taiwan, and China. Absolute Stereostructures of 11-Deoxyalisols B and B 23-Acetate.

Identifiers

InChI

InChI=1S/C32H50O5/c1-18(16-23(36-19(2)33)27-29(5,6)37-27)20-10-14-31(8)21(20)17-22(34)26-30(7)13-12-25(35)28(3,4)24(30)11-15-32(26,31)9/h18,22-24,26-27,34H,10-17H2,1-9H3/t18-,22+,23+,24-,26+,27-,30+,31+,32+/m1/s1

0 references

InChIKey

NLOAQXKIIGTTRE-DIZWXHJHSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

NLOAQXKIIGTTRE-DIZWXHJHSA-N

(Q105181472)

[(1S,3R)-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-[(5S,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]butyl] acetate

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Identifiers

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