(Q105328770)

English

[(3S,4aR,6aR,6bS,8aR,12aS,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] 3-(4-hydroxyphenyl)propanoate

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

(4,4,6a,6b,8a,11,11,14b-Octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl) 3-(4-hydroxyphenyl)propanoate

1 reference

based on heuristic

inferred from SMILES

mass

574.438595716 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

Oleana-12-ene-3beta-ol [3-(4-hydroxyphenyl)propanoate]

1 reference

based on heuristic

inferred from InChI

chemical formula

C₃₉H₅₈O₃

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canonical SMILES

O=C(OC1CCC2(C)C3CC=C4C5CC(C)(C)CCC5(C)CCC4(C)C3(C)CCC2C1(C)C)CCC6=CC=C(O)C=C6

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isomeric SMILES

CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCc6ccc(O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1

0 references

found in taxon

Casuarina equisetifolia

1 reference

stated in

Coumaroyl triterpenes from Casuarina equisetifolia

Identifiers

InChI

InChI=1S/C39H58O3/c1-34(2)21-22-36(5)23-24-38(7)28(29(36)25-34)14-15-31-37(6)19-18-32(35(3,4)30(37)17-20-39(31,38)8)42-33(41)16-11-26-9-12-27(40)13-10-26/h9-10,12-14,29-32,40H,11,15-25H2,1-8H3/t29-,30+,31-,32+,36-,37+,38-,39-/m1/s1

0 references

InChIKey

XIVVFNWOZPZEIW-SCJLOUQRSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

XIVVFNWOZPZEIW-SCJLOUQRSA-N

(Q105328770)

[(3S,4aR,6aR,6bS,8aR,12aS,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] 3-(4-hydroxyphenyl)propanoate

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