(Q105218040)

English

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

1 reference

based on heuristic

inferred from SMILES

mass

618.392039448 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

3beta-[[(Z)-3-(4-Hydroxyphenyl)propenoyl]oxy]-20beta-hydroxyurs-12-ene-28-oic acid

1 reference

based on heuristic

inferred from InChI

chemical formula

C₃₉H₅₄O₆

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canonical SMILES

O=C(OC1CCC2(C)C3CC=C4C5C(C)C(O)(C)CCC5(C(=O)O)CCC4(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=Cc6ccc(O)cc6)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[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/c1-24-32-27-13-14-29-35(4)18-17-30(45-31(41)15-10-25-8-11-26(40)12-9-25)34(2,3)28(35)16-19-37(29,6)36(27,5)20-22-39(32,33(42)43)23-21-38(24,7)44/h8-13,15,24,28-30,32,40,44H,14,16-23H2,1-7H3,(H,42,43)/t24-,28+,29-,30+,32+,35+,36-,37-,38+,39-/m1/s1

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InChIKey

QBVWEVAJCNZONP-AQMIYQNXSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

QBVWEVAJCNZONP-AQMIYQNXSA-N

(Q105218040)

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

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