(Q105281044)

English

(1R,3aS,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bR)-9-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid

chemical compound

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instance of

type of chemical entity

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subclass of

9-[3-(4-Hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid

1 reference

based on heuristic

inferred from SMILES

(1R,3aS,5aR,5bR,9S,11aR)-9-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid

1 reference

based on heuristic

inferred from SMILES

(1R,3aS,5aR,7aR,9S,11aS,11bR,13aR,13bS)-9-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid

1 reference

based on heuristic

inferred from SMILES

mass

632.407689512 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

(1R,3aS,5aR,5bR,7aS,9S,11aR,11bS,13aR,13bR)-9-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid

1 reference

based on heuristic

inferred from InChI

3beta-E-feruloylbetulinic acid

1 reference

based on heuristic

inferred from InChI

(1R,3aS,5aR,5bR,7aR,9S,11aS,11bR,13aR,13bS)-9-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid

1 reference

based on heuristic

inferred from InChI

3beta-O-cis-feruloylbetulinic acid

1 reference

based on heuristic

inferred from InChI

(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid

1 reference

based on heuristic

inferred from InChI

chemical formula

C₄₀H₅₆O₆

0 references

canonical SMILES

O=C(OC1CCC2(C)C(CCC3(C)C2CCC4C5C(C(=C)C)CCC5(C(=O)O)CCC43C)C1(C)C)C=CC6=CC=C(O)C(OC)=C6

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isomeric SMILES

C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](OC(=O)/C=C/c6ccc(O)c(OC)c6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12

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found in taxon

Ceriops tagal

1 reference

stated in

Three new lupane-type triterpenes from Ceriops tagal

Identifiers

InChI

InChI=1S/C40H56O6/c1-24(2)26-15-20-40(35(43)44)22-21-38(6)27(34(26)40)11-13-31-37(5)18-17-32(36(3,4)30(37)16-19-39(31,38)7)46-33(42)14-10-25-9-12-28(41)29(23-25)45-8/h9-10,12,14,23,26-27,30-32,34,41H,1,11,13,15-22H2,2-8H3,(H,43,44)/b14-10+/t26-,27+,30-,31+,32+,34+,37-,38+,39+,40-/m0/s1

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InChIKey

UXUVZTGGSMRNDQ-MPJOWBTNSA-N

0 references

1 reference

17 September 2022

inferred from InChIKey

(Q105281044)

(1R,3aS,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bR)-9-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid

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