(Q104914629)

English

[(1aR,3aR,4S,5S,7S,7aS,7bS)-4-[(1S)-1-acetyloxy-2-(5-oxo-2H-furan-3-yl)ethyl]-5-hydroxy-4,5,7a,7b-tetramethyl-1a,2,3,3a,6,7-hexahydronaphtho[1,2-b]oxiren-7-yl] benzoate

chemical compound

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type of chemical entity

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subclass of

[4-[1-acetyloxy-2-(5-oxo-2H-furan-3-yl)ethyl]-5-hydroxy-4,5,7a,7b-tetramethyl-1a,2,3,3a,6,7-hexahydronaphtho[1,2-b]oxiren-7-yl] benzoate

1 reference

based on heuristic

inferred from SMILES

mass

512.241018112 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₂₉H₃₆O₈

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canonical SMILES

O=C1OCC(=C1)CC(OC(=O)C)C2(C)C3CCC4OC4(C)C3(C)C(OC(=O)C=5C=CC=CC5)CC2(O)C

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isomeric SMILES

CC(=O)O[C@@H](CC1=CC(=O)OC1)[C@]1(C)[C@H]2CC[C@H]3O[C@@]3(C)[C@]2(C)[C@@H](OC(=O)c2ccccc2)C[C@]1(C)O

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found in taxon

Scutellaria rivularis

1 reference

stated in

Studies on the Constituents of Scutellaria Species. XVIII. Structures of Neoclerodane-Type Diterpenoids from the Whole Herb of Scutellaria rivularis WALL.

Scutellaria barbata

1 reference

stated in

Studies on the Constituents of Scutellaria Species. XVIII. Structures of Neoclerodane-Type Diterpenoids from the Whole Herb of Scutellaria rivularis WALL.

Identifiers

InChI

InChI=1S/C29H36O8/c1-17(30)35-22(13-18-14-24(31)34-16-18)27(3)20-11-12-21-29(5,37-21)28(20,4)23(15-26(27,2)33)36-25(32)19-9-7-6-8-10-19/h6-10,14,20-23,33H,11-13,15-16H2,1-5H3/t20-,21-,22+,23+,26+,27+,28+,29-/m1/s1

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InChIKey

AMHXSCQUXNYYCR-XXEZFEIISA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

AMHXSCQUXNYYCR-XXEZFEIISA-N

1 reference

(Q104914629)

[(1aR,3aR,4S,5S,7S,7aS,7bS)-4-[(1S)-1-acetyloxy-2-(5-oxo-2H-furan-3-yl)ethyl]-5-hydroxy-4,5,7a,7b-tetramethyl-1a,2,3,3a,6,7-hexahydronaphtho[1,2-b]oxiren-7-yl] benzoate

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