(Q105298148)

English

2-[(1R,2R,3R,7R,9S,12R,14R,17R,18R,19R,21R,22S)-2,9-dihydroxy-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracos-4-en-22-yl]propan-2-yl acetate

chemical compound

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instance of

type of chemical entity

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subclass of

2-[(1R,2R,3R,7R,9S,12R,14R,17R,18R,19R,22S)-2,9-dihydroxy-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.0¹,¹⁸.0³,¹⁷.0⁴,¹⁴.0⁷,¹².0¹²,¹⁴]tetracos-4-en-22-yl]propan-2-yl acetate

1 reference

based on heuristic

inferred from SMILES

mass

528.345089256 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₂H₄₈O₆

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canonical SMILES

O=C(OC(C)(C)C1OC23OC1CC(C)C2C4(C)CCC56C(=CCC7C(C)(C)C(O)CCC76C5)C4(C)C3O)C

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isomeric SMILES

CC(=O)OC(C)(C)[C@H]1O[C@]23O[C@@H]1C[C@@H](C)[C@@H]2[C@@]1(C)CC[C@@]24C[C@@]25CC[C@H](O)C(C)(C)[C@@H]5CC=C4[C@]1(C)[C@H]3O

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found in taxon

Actaea heracleifolia

1 reference

stated in

Constituents of Cimicifugae Rhizoma. I. Isolation and Characterization of Ten New Cycloartenol Triterpenes from Cimicifuga heracleifolia Komarov.

Identifiers

InChI

InChI=1S/C32H48O6/c1-17-15-19-24(27(5,6)36-18(2)33)38-32(37-19)23(17)28(7)13-14-31-16-30(31)12-11-22(34)26(3,4)20(30)9-10-21(31)29(28,8)25(32)35/h10,17,19-20,22-25,34-35H,9,11-16H2,1-8H3/t17-,19-,20+,22+,23-,24+,25-,28-,29-,30-,31+,32-/m1/s1

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InChIKey

VWKXWHFAFDZMEM-VFODXRIRSA-N

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1 reference

17 September 2022

inferred from InChIKey

(Q105298148)

2-[(1R,2R,3R,7R,9S,12R,14R,17R,18R,19R,21R,22S)-2,9-dihydroxy-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracos-4-en-22-yl]propan-2-yl acetate

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