(Q105033066)

English

[(9S,10R,13S,16R,17R,18S)-10-hydroxy-8,8,13,17-tetramethyl-16-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-oxo-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-18-yl] acetate

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

[10-Hydroxy-8,8,13,17-tetramethyl-16-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-6-oxo-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-18-yl] acetate

1 reference

based on heuristic

inferred from SMILES

mass

538.293053684 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₂H₄₂O₇

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canonical SMILES

O=C1OC(C)(C)C2C(C=C1)=CC3=C(CC2O)C4(C)CCC(C(C)C5OC(=O)C(=CC5)C)C4(C)C(OC(=O)C)C3

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isomeric SMILES

CC(=O)O[C@H]1CC2=C(C[C@@H](O)[C@@H]3C(=C2)C=CC(=O)OC3(C)C)[C@]2(C)CC[C@H]([C@H](C)[C@@H]3CC=C(C)C(=O)O3)[C@@]12C

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found in taxon

Kadsura heteroclita

1 reference

stated in

Structural determination of seven new triterpenoids from Kadsura heteroclita by NMR techniques

Identifiers

InChI

InChI=1S/C32H42O7/c1-17-8-10-25(38-29(17)36)18(2)22-12-13-31(6)23-16-24(34)28-20(9-11-27(35)39-30(28,4)5)14-21(23)15-26(32(22,31)7)37-19(3)33/h8-9,11,14,18,22,24-26,28,34H,10,12-13,15-16H2,1-7H3/t18-,22+,24+,25-,26-,28-,31-,32-/m0/s1

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InChIKey

HSIVCOIZUQHEFF-GEPPUEHYSA-N

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1 reference

17 September 2022

inferred from InChIKey

(Q105033066)

[(9S,10R,13S,16R,17R,18S)-10-hydroxy-8,8,13,17-tetramethyl-16-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-oxo-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-18-yl] acetate

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