(Q104916837)

English

(1R,3aS,5aR,5bR,7aR,9R,10R,11aR,11bR,13aS,13bS)-10-hydroxy-9-[(E)-3-(4-hydroxyphenyl)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

10-Hydroxy-9-[3-(4-hydroxyphenyl)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

mass

618.392039448 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

(1R,3aS,5aR,5bR,7aR,9R,10R,11aR,11bR,13aS,13bS)-10-hydroxy-9-[(Z)-3-(4-hydroxyphenyl)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

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

2alpha-Hydroxy-3beta-(4-hydroxy-cis-cinnamoyloxy)lupa-20(29)-ene-28-oic acid

1 reference

based on heuristic

inferred from InChI

2-O-p-Coumaroyllalphitolic acid

1 reference

based on heuristic

inferred from InChI

chemical formula

C₃₉H₅₄O₆

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canonical SMILES

O=C(OC1C(O)CC2(C)C(CCC3(C)C2CCC4C5C(C(=C)C)CCC5(C(=O)O)CCC43C)C1(C)C)C=CC6=CC=C(O)C=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)C[C@@H](O)[C@H](OC(=O)/C=C/c6ccc(O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12

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found in taxon

Eucalyptus camaldulensis

1 reference

stated in

Isolation and Structural Elucidation of Acylated Pentacyclic Triterpenoids from the Leaves ofEucalyptus camaldulensisvar.obtusa

Identifiers

InChI

InChI=1S/C39H54O6/c1-23(2)26-16-19-39(34(43)44)21-20-37(6)27(32(26)39)13-14-30-36(5)22-28(41)33(35(3,4)29(36)17-18-38(30,37)7)45-31(42)15-10-24-8-11-25(40)12-9-24/h8-12,15,26-30,32-33,40-41H,1,13-14,16-22H2,2-7H3,(H,43,44)/b15-10+/t26-,27-,28+,29-,30+,32-,33-,36-,37+,38+,39-/m0/s1

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InChIKey

AQHKWALTXQHZKK-FTMTZRLXSA-N

0 references

1 reference

17 September 2022

inferred from InChIKey

(Q104916837)

(1R,3aS,5aR,5bR,7aR,9R,10R,11aR,11bR,13aS,13bS)-10-hydroxy-9-[(E)-3-(4-hydroxyphenyl)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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