(Q105297356)

English

[(1R,2R,4S,6S,7S,8R,10S,11S,12R,14S,16S,17S,18R)-6,7-dihydroxy-4,8,18-trimethyl-5-oxo-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadecan-17-yl] benzoate

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

(6,7-Dihydroxy-4,8,18-trimethyl-5-oxo-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadecan-17-yl) benzoate

1 reference

based on heuristic

inferred from SMILES

mass

588.235932732 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₄H₃₆O₉

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canonical SMILES

O=C(OC1C(C)C23OC4(OC(C3C5OC5(C)C(O)C6(O)C(=O)C(C)CC62)C1(O4)C(=C)C)C=7C=CC=CC7)C=8C=CC=CC8

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isomeric SMILES

C=C(C)[C@@]12O[C@@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(C)[C@@H](O)[C@]4(O)C(=O)[C@@H](C)C[C@H]4[C@@]1(O3)[C@H](C)[C@@H]2OC(=O)c1ccccc1

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found in taxon

Trigonostemon xyphophylloides

1 reference

stated in

Trigoxyphins A-G: diterpenes from Trigonostemon xyphophylloides

Identifiers

InChI

InChI=1S/C34H36O9/c1-17(2)32-25(39-28(36)20-12-8-6-9-13-20)19(4)33-22-16-18(3)24(35)31(22,38)29(37)30(5)26(40-30)23(33)27(32)41-34(42-32,43-33)21-14-10-7-11-15-21/h6-15,18-19,22-23,25-27,29,37-38H,1,16H2,2-5H3/t18-,19+,22+,23-,25-,26-,27+,29+,30-,31+,32-,33-,34+/m0/s1

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InChIKey

VUPIVOZJYBEXBH-DVBJWBPMSA-N

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1 reference

17 September 2022

inferred from InChIKey

1 reference

(Q105297356)

[(1R,2R,4S,6S,7S,8R,10S,11S,12R,14S,16S,17S,18R)-6,7-dihydroxy-4,8,18-trimethyl-5-oxo-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadecan-17-yl] benzoate

Statements

Identifiers

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