(Q105267798)

English

2-Propenoic acid, 3-phenyl-, (3R,5S,5aR,6R,7S,9R,9aS)-6-(acetyloxy)-5a-[(acetyloxy)methyl]-7-(benzoyloxy)octahydro-2,2,9-trimethyl-2H-3,9a-methano-1-benzoxepin-5-yl ester, (2E)-

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

eudesmane sesquiterpenoid

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mass

604.26723286 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₅H₄₀O₉

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canonical SMILES

O=C(OC1CC2CC3(OC2(C)C)C(C)CC(OC(=O)C=4C=CC=CC4)C(OC(=O)C)C13COC(=O)C)C=CC=5C=CC=CC5

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isomeric SMILES

CC(=O)OC[C@]12[C@@H](OC(=O)/C=C/c3ccccc3)C[C@@H]3C[C@]1(OC3(C)C)[C@H](C)C[C@H](OC(=O)c1ccccc1)[C@@H]2OC(C)=O

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found in taxon

Celastrus flagellaris

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stated in

Natural β-Dihydroagarofuran-Type Sesquiterpenoids as Cognition-Enhancing and Neuroprotective Agents from Medicinal Plants of the Genus Celastrus

Identifiers

InChI

InChI=1S/C35H40O9/c1-22-18-28(42-32(39)26-14-10-7-11-15-26)31(41-24(3)37)34(21-40-23(2)36)29(19-27-20-35(22,34)44-33(27,4)5)43-30(38)17-16-25-12-8-6-9-13-25/h6-17,22,27-29,31H,18-21H2,1-5H3/b17-16+/t22-,27-,28+,29+,31+,34-,35+/m1/s1

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InChIKey

TYXXCCYTIZJOEY-HDYWKXFZSA-N

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CAS Registry Number

1807456-33-2

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stated in

CAS (formerly Chemical Abstracts Service)

25 January 2022

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17 September 2022

inferred from InChIKey

1 reference

1 reference

matched by identifier from

InChIKey

TYXXCCYTIZJOEY-HDYWKXFZSA-N

(Q105267798)

2-Propenoic acid, 3-phenyl-, (3R,5S,5aR,6R,7S,9R,9aS)-6-(acetyloxy)-5a-[(acetyloxy)methyl]-7-(benzoyloxy)octahydro-2,2,9-trimethyl-2H-3,9a-methano-1-benzoxepin-5-yl ester, (2E)-

Statements

Identifiers

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