(Q105013638)

English

[(1R,3S,3aS,5R,6aR,7S,8S,10R,10aS)-1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,3a,4,5,6,6a,8,9,10-decahydrobenzo[d][2]benzofuran-5-yl] (E)-2-methylbut-2-enoate

chemical compound

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1 reference

[1,3-Diacetyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-1,3,3a,4,5,6,6a,8,9,10-decahydrobenzo[d][2]benzofuran-5-yl] 2-methylbut-2-enoate

1 reference

based on heuristic

inferred from SMILES

mass

518.287968304 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

(9S,10beta,12E,18R,19S)-18,19-Epoxycleroda-12,14-diene-2alpha,6beta,18,19-tetrol 18,19-diacetate 2-(2-methyl-2-butenoate)

1 reference

based on heuristic

inferred from InChI

chemical formula

C₂₉H₄₂O₈

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canonical SMILES

O=C(OC1CC2C(OC(=O)C)OC(OC(=O)C)C32C(O)CC(C)C(C)(CC=C(C=C)C)C3C1)C(=CC)C

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isomeric SMILES

C=C/C(C)=C/C[C@@]1(C)[C@@H](C)C[C@@H](O)[C@@]23[C@H](C[C@H](OC(=O)/C(C)=C/C)C[C@H]12)[C@H](OC(C)=O)O[C@@H]3OC(C)=O

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found in taxon

Casearia guianensis

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stated in

Four new clerodane diterpenes from the leaves of Casearia guianensis which inhibit the interaction of leukocyte function antigen 1 with intercellular adhesion molecule 1

Identifiers

InChI

InChI=1S/C29H42O8/c1-9-16(3)11-12-28(8)18(5)13-24(32)29-22(26(34-19(6)30)37-27(29)35-20(7)31)14-21(15-23(28)29)36-25(33)17(4)10-2/h9-11,18,21-24,26-27,32H,1,12-15H2,2-8H3/b16-11+,17-10+/t18-,21-,22+,23+,24+,26+,27-,28-,29+/m0/s1

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InChIKey

GOBFDVWAFVUYAI-QZASWQOZSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

GOBFDVWAFVUYAI-QZASWQOZSA-N

(Q105013638)

[(1R,3S,3aS,5R,6aR,7S,8S,10R,10aS)-1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,3a,4,5,6,6a,8,9,10-decahydrobenzo[d][2]benzofuran-5-yl] (E)-2-methylbut-2-enoate

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