(Q105251717)

English

[(3S,4aS,6aS,6aR,6bR,8aR,12S,12aS,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-yl] acetate

chemical compound

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instance of

type of chemical entity

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subclass of

Taraxasterol, acetate

1 reference

based on heuristic

inferred from SMILES

[(4aR,6aS,6aR,6bR,8aR,12aS,14aS,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-yl] acetate

1 reference

based on heuristic

inferred from SMILES

[(3S,6aR,6aR,6bR,8aR,12aS,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-yl] acetate

1 reference

based on heuristic

inferred from SMILES

(3S,4aR,6bR,8aR,12S,12aR,12bR,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-hexadecahydropicen-3-yl acetate

1 reference

based on heuristic

inferred from SMILES

(3S,6aR,8aR,12bR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-hexadecahydropicen-3-yl acetate

1 reference

based on heuristic

inferred from SMILES

mass

468.396730904 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

[(3R,4aS,6aR,6aR,6bR,8aR,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-yl] acetate

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

[(3R,4aS,6aS,6aS,6bS,8aS,12S,12aR,14aS,14bS)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-yl] acetate

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

[(3S,4aR,6aR,6aR,6bR,8aR,12S,12aS,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-yl] acetate

1 reference

based on heuristic

inferred from InChI

[(3S,4aR,6aR,6aR,6bR,8aR,12R,12aS,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-yl] acetate

1 reference

1 reference

[(3R,4aR,6aR,6aR,6bR,8aR,12S,12aS,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-yl] acetate

1 reference

based on heuristic

inferred from InChI

[(3S,4aR,6aR,6aR,6bR,8aR,12S,12aR,14aS,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-yl] acetate

1 reference

based on heuristic

inferred from InChI

chemical formula

C₃₂H₅₂O₂

0 references

canonical SMILES

O=C(OC1CCC2(C)C(CCC3(C)C2CCC4C5C(C(=C)CCC5(C)CCC43C)C)C1(C)C)C

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isomeric SMILES

C=C1CC[C@]2(C)CC[C@]3(C)[C@@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2[C@@H]1C

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found in taxon

Eupatorium fortunei

1 reference

stated in

[Studies on lan-so and ze-lan. I. On the constituents of Eupatorium spp. (1) (author's transl)]

Identifiers

InChI

InChI=1S/C32H52O2/c1-20-12-15-29(6)18-19-31(8)23(27(29)21(20)2)10-11-25-30(7)16-14-26(34-22(3)33)28(4,5)24(30)13-17-32(25,31)9/h21,23-27H,1,10-19H2,2-9H3/t21-,23+,24-,25-,26+,27+,29-,30+,31-,32-/m1/s1

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InChIKey

SFEUTIOWNUGQMZ-FULWPREJSA-N

0 references

1 reference

17 September 2022

inferred from InChIKey

(Q105251717)

[(3S,4aS,6aS,6aR,6bR,8aR,12S,12aS,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-yl] acetate

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