(Q105223214)

English

[(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

chemical compound

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instance of

type of chemical entity

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subclass of

[7,7,12,16-Tetramethyl-15-(6-methylhept-5-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate

1 reference

based on heuristic

inferred from SMILES

mass

588.417860272 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₉H₅₆O₄

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canonical SMILES

O=C(OC1CCC23CC43CCC5(C)C(CCC5(C)C4CCC2C1(C)C)C(C)CCC=C(C)C)C=CC6=CC=C(O)C(O)=C6

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isomeric SMILES

CC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)/C=C/c5ccc(O)c(O)c5)CC[C@@]45C[C@@]35CC[C@]12C

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found in taxon

Krameria erecta

2 references

stated in

Lignans and neolignans from Krameria parvifolia

stated in

Lignans and neolignans from Krameria parvifolia

Krameria sonorae

1 reference

stated in

Neolignans, Norneolignans, and Other Components from Krameria sonorae1

Krameria grayi

1 reference

stated in

Neolignans, Norneolignans, and Other Components from Krameria sonorae1

Krameria bicolor

1 reference

stated in

Neolignans, Norneolignans, and Other Components from Krameria sonorae1

Identifiers

InChI

InChI=1S/C39H56O4/c1-25(2)9-8-10-26(3)28-17-19-37(7)32-15-14-31-35(4,5)33(18-20-38(31)24-39(32,38)22-21-36(28,37)6)43-34(42)16-12-27-11-13-29(40)30(41)23-27/h9,11-13,16,23,26,28,31-33,40-41H,8,10,14-15,17-22,24H2,1-7H3/b16-12+/t26-,28-,31+,32+,33+,36-,37+,38-,39+/m1/s1

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InChIKey

QKNCKSQAXGWPIK-YFRHIOQFSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

QKNCKSQAXGWPIK-YFRHIOQFSA-N

1 reference

2 references

inferred from InChIKey

matched by identifier from

InChIKey

QKNCKSQAXGWPIK-YFRHIOQFSA-N

(Q105223214)

[(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

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