(Q105008176)

English

(1R,2S,4R,4aS,6aR,6aS,6bR,8aS,10S,12aR,14bS)-2-hydroxy-10-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4-carboxylic acid

chemical compound

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instance of

type of chemical entity

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subclass of

2-hydroxy-10-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-1,2,6a,6b,9,9,12a-heptamethyl-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4-carboxylic acid

1 reference

based on heuristic

inferred from SMILES

mass

618.392039448 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₉H₅₄O₆

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canonical SMILES

O=C(OC1CCC2(C)C3CC=C4C5C(C)C(O)(C)CC(C(=O)O)C5CCC4(C)C3(C)CCC2C1(C)C)C=CC6=CC=C(O)C=C6

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isomeric SMILES

C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)/C=C\c6ccc(O)cc6)C(C)(C)[C@H]5CC[C@@]4(C)[C@]3(C)CC[C@@H]2[C@H](C(=O)O)C[C@]1(C)O

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found in taxon

Diospyros dendo

1 reference

stated in

Bacterial biofilm inhibitors from Diospyros dendo

Identifiers

InChI

InChI=1S/C39H54O6/c1-23-33-26(27(34(42)43)22-39(23,7)44)16-20-37(5)28(33)13-14-30-36(4)19-18-31(35(2,3)29(36)17-21-38(30,37)6)45-32(41)15-10-24-8-11-25(40)12-9-24/h8-13,15,23,26-27,29-31,33,40,44H,14,16-22H2,1-7H3,(H,42,43)/b15-10-/t23-,26-,27-,29-,30-,31+,33-,36+,37-,38-,39+/m1/s1

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InChIKey

GGLVVNWUMLCEQA-FHBXSKAISA-N

0 references

1 reference

17 September 2022

inferred from InChIKey

(Q105008176)

(1R,2S,4R,4aS,6aR,6aS,6bR,8aS,10S,12aR,14bS)-2-hydroxy-10-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4-carboxylic acid

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Identifiers

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