(Q105024595)

English

(3R,6S,8S,12R,15R,16R)-15-[(2R,5R)-5,6-dihydroxy-6-methyl-4-oxoheptan-2-yl]-3-hydroxy-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxytetracyclo[9.7.0.03,8.012,16]octadeca-1(18),10-dien-14-one

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

chemical compound

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mass

634.371697928 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

(3S,6S,8S,12R,15R,16R)-15-[(2R,5R)-5,6-dihydroxy-6-methyl-4-oxoheptan-2-yl]-3-hydroxy-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxytetracyclo[9.7.0.03,8.012,16]octadeca-1(18),10-dien-14-one

1 reference

based on heuristic

inferred from InChI

chemical formula

C₃₅H₅₄O₁₀

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canonical SMILES

O=C(CC(C)C1C(=O)CC2(C3=CCC4C(O)(CC3=CCC12C)CCC(OC5OCC(O)C(O)C5O)C4(C)C)C)C(O)C(O)(C)C

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isomeric SMILES

C[C@H](CC(=O)[C@H](O)C(C)(C)O)[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@@]4(O)CC3=CC[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

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stated in

Cycloartane triterpenoids and their glycosides from the rhizomes of Cimicifuga foetida

Actaea europaea

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stated in

Cycloartane triterpenoids and their glycosides from the rhizomes of Cimicifuga foetida

Identifiers

InChI

InChI=1S/C35H54O10/c1-18(14-21(36)29(41)32(4,5)42)26-22(37)16-34(7)20-8-9-24-31(2,3)25(45-30-28(40)27(39)23(38)17-44-30)11-13-35(24,43)15-19(20)10-12-33(26,34)6/h8,10,18,23-30,38-43H,9,11-17H2,1-7H3/t18-,23-,24+,25+,26+,27+,28-,29+,30+,33-,34+,35-/m1/s1

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InChIKey

GZTBZPSVFLQPMS-PRZBVJLESA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

GZTBZPSVFLQPMS-PRZBVJLESA-N

1 reference

(Q105024595)

(3R,6S,8S,12R,15R,16R)-15-[(2R,5R)-5,6-dihydroxy-6-methyl-4-oxoheptan-2-yl]-3-hydroxy-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxytetracyclo[9.7.0.03,8.012,16]octadeca-1(18),10-dien-14-one

Statements

Identifiers

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