(Q105221427)

English

(1S,2S,4R,6S,11R,12S,14S,16R,17R,18R,21S)-16-[(2R)-3,4-dimethyl-5-oxo-2H-furan-2-yl]-18-hydroxy-14-methoxy-11,17,21-trimethyl-5,15-dioxahexacyclo[12.6.1.02,12.04,6.06,11.018,21]henicos-8-en-10-one

chemical compound

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instance of

type of chemical entity

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subclass of

16-(3,4-dimethyl-5-oxo-2H-furan-2-yl)-18-hydroxy-14-methoxy-11,17,21-trimethyl-5,15-dioxahexacyclo[12.6.1.02,12.04,6.06,11.018,21]henicos-8-en-10-one

1 reference

based on heuristic

inferred from SMILES

mass

498.261753556 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₂₉H₃₈O₇

0 references

canonical SMILES

O=C1OC(C(=C1C)C)C2OC3(OC)CC4C(CC5OC65CC=CC(=O)C46C)C7CCC(O)(C2C)C73C

0 references

isomeric SMILES

CO[C@@]12C[C@H]3[C@@H](C[C@H]4O[C@]45CC=CC(=O)[C@]35C)[C@@H]3CC[C@@](O)([C@H](C)[C@H]([C@@H]4OC(=O)C(C)=C4C)O1)[C@]32C

0 references

found in taxon

Jaborosa laciniata

2 references

stated in

Jaborosalactone L, a withanolide from Jaborosa leucotricha

stated in

Trechonolide A, a new withanolide type from Trechonaetes laciniata

Identifiers

InChI

InChI=1S/C29H38O7/c1-14-15(2)24(31)34-22(14)23-16(3)27(32)11-9-18-17-12-21-28(35-21)10-7-8-20(30)25(28,4)19(17)13-29(33-6,36-23)26(18,27)5/h7-8,16-19,21-23,32H,9-13H2,1-6H3/t16-,17+,18+,19+,21-,22-,23-,25+,26+,27-,28-,29+/m1/s1

0 references

InChIKey

QIJHEWJNNHEKDC-RPIMOQHSSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

QIJHEWJNNHEKDC-RPIMOQHSSA-N

(Q105221427)

(1S,2S,4R,6S,11R,12S,14S,16R,17R,18R,21S)-16-[(2R)-3,4-dimethyl-5-oxo-2H-furan-2-yl]-18-hydroxy-14-methoxy-11,17,21-trimethyl-5,15-dioxahexacyclo[12.6.1.02,12.04,6.06,11.018,21]henicos-8-en-10-one

Statements

Identifiers

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