(Q105308648)

English

[(3S,4aR,6aR,6bS,8aR,12aR,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] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

chemical compound

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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-(3,4-dihydroxyphenyl)prop-2-enoate

1 reference

based on heuristic

inferred from SMILES

mass

588.417860272 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₉H₅₆O₄

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canonical SMILES

O=C(OC1CCC2(C)C(CCC3(C)C2CC=C4C5CC(C)(C)CCC5(C)CCC43C)C1(C)C)C=CC6=CC=C(O)C(O)=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)/C=C/c6ccc(O)c(O)c6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1

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found in taxon

Celastrus hypoleucus

1 reference

stated in

Chemical Constituents of the Aerial Part ofCelastrus Hypoleucus

Identifiers

InChI

InChI=1S/C39H56O4/c1-34(2)19-20-36(5)21-22-38(7)26(27(36)24-34)11-13-31-37(6)17-16-32(35(3,4)30(37)15-18-39(31,38)8)43-33(42)14-10-25-9-12-28(40)29(41)23-25/h9-12,14,23,27,30-32,40-41H,13,15-22,24H2,1-8H3/b14-10+/t27-,30-,31+,32-,36+,37-,38+,39+/m0/s1

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InChIKey

WMLHHOMSBSMPKW-BOEORNCCSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

WMLHHOMSBSMPKW-BOEORNCCSA-N

(Q105308648)

[(3S,4aR,6aR,6bS,8aR,12aR,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] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

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