(Q105350308)

English

(1R,3R,6S,8R,12R,15R,16R,18S)-18-hydroxy-15-[(2R,5R)-5-hydroxy-6-methyl-4-oxohept-6-en-2-yl]-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-en-14-one

chemical compound

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Statements

instance of

type of chemical entity

0 references

subclass of

cycloartane triterpenoid

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mass

616.361133244 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₅H₅₂O₉

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canonical SMILES

O=C(CC(C)C1C(=O)CC2(C3=CCC4C(C)(C)C(OC5OCC(O)C(O)C5O)CCC64CC36C(O)CC12C)C)C(O)C(=C)C

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isomeric SMILES

C=C(C)[C@@H](O)C(=O)C[C@@H](C)[C@H]1C(=O)C[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@]35[C@@H](O)C[C@]12C

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found in taxon

Actaea cimicifuga

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stated in

Cycloartane triterpenoids and their glycosides from the rhizomes of Cimicifuga foetida

Actaea elata

1 reference

stated in

Cycloartane triterpenoids and their glycosides from the rhizomes of Cimicifuga foetida

Actaea europaea

1 reference

stated in

Cycloartane triterpenoids and their glycosides from the rhizomes of Cimicifuga foetida

Identifiers

InChI

InChI=1S/C35H52O9/c1-17(2)27(40)19(36)12-18(3)26-20(37)13-32(6)23-9-8-22-31(4,5)25(44-30-29(42)28(41)21(38)15-43-30)10-11-34(22)16-35(23,34)24(39)14-33(26,32)7/h9,18,21-22,24-30,38-42H,1,8,10-16H2,2-7H3/t18-,21-,22+,24+,25+,26+,27-,28+,29-,30+,32+,33-,34-,35-/m1/s1

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InChIKey

YLUFIQVDBFZELV-PKQRHZCNSA-N

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1 reference

17 September 2022

inferred from InChIKey

1 reference

(Q105350308)

(1R,3R,6S,8R,12R,15R,16R,18S)-18-hydroxy-15-[(2R,5R)-5-hydroxy-6-methyl-4-oxohept-6-en-2-yl]-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-en-14-one

Statements

Identifiers

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