(Q111269273)

English

(3S,5R,6S,7S,8R,10S,12R)-5-(hydroxymethyl)-12-(4-methoxyphenyl)-15,17-dimethyl-2,4,9,13-tetraoxatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),14(18),15-triene-6,7,16-triol

chemical compound

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instance of

type of chemical entity

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subclass of

chemical compound

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mass

460.173332476 dalton

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based on heuristic

inferred from SMILES

stereoisomer of

(3S,5S,6S,7R,8R,10R,12S)-5-(hydroxymethyl)-12-(4-methoxyphenyl)-15,17-dimethyl-2,4,9,13-tetraoxatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),14(18),15-triene-6,7,16-triol

1 reference

based on heuristic

inferred from InChI

(3S,5R,6S,7S,8R,10R,12S)-5-(hydroxymethyl)-12-(4-methoxyphenyl)-15,17-dimethyl-2,4,9,13-tetraoxatetracyclo[8.7.1.0³,⁸.0¹⁴,¹⁸]octadeca-1(17),14(18),15-triene-6,7,16-triol

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C₂₄H₂₈O₉

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canonical SMILES

OC=1C(=C2OC3OC(CO)C(O)C(O)C3OC4C2=C(OC(C5=CC=C(OC)C=C5)C4)C1C)C

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isomeric SMILES

COc1ccc([C@H]2C[C@@H]3O[C@H]4[C@H](Oc5c(C)c(O)c(C)c(c53)O2)O[C@H](CO)[C@@H](O)[C@@H]4O)cc1

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Identifiers

InChI

InChI=1S/C24H28O9/c1-10-18(26)11(2)22-17-15(31-23-20(28)19(27)16(9-25)32-24(23)33-22)8-14(30-21(10)17)12-4-6-13(29-3)7-5-12/h4-7,14-16,19-20,23-28H,8-9H2,1-3H3/t14-,15+,16-,19-,20+,23-,24+/m1/s1

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InChIKey

BVWNFYIRLQDZHV-WIGWAHHJSA-N

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17 September 2022

inferred from InChIKey

ChEBI ID

140078

mapping relation type

exact match

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stated in

ChEBI release 2022-06-13

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(Q111269273)

(3S,5R,6S,7S,8R,10S,12R)-5-(hydroxymethyl)-12-(4-methoxyphenyl)-15,17-dimethyl-2,4,9,13-tetraoxatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),14(18),15-triene-6,7,16-triol

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