(Q104921322)

English

(2S,3R,4S,5S)-2-[[(1S,3R,8S,10R,17S,18R,19R,21S,22R)-22-(2-hydroxypropan-2-yl)-3,9,9,17,19-pentamethyl-23,24-dioxahexacyclo[19.2.1.01,18.03,17.05,15.08,13]tetracosa-5,12,15-trien-10-yl]oxy]oxane-3,4,5-triol

chemical compound

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subclass of

(2S,3R,4S,5S)-2-[[(1S,3R,8S,10R,18R,19R,21S,22R)-22-(2-hydroxypropan-2-yl)-3,9,9,17,19-pentamethyl-23,24-dioxahexacyclo[19.2.1.01,18.03,17.05,15.08,13]tetracosa-5,12,15-trien-10-yl]oxy]oxane-3,4,5-triol

1 reference

based on heuristic

inferred from SMILES

mass

600.366218624 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₅H₅₂O₈

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canonical SMILES

OC1COC(OC2CC=C3CC4=CC5(C)C6C(C)CC7OC6(OC7C(O)(C)C)CC5(C)CC4=CCC3C2(C)C)C(O)C1O

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isomeric SMILES

C[C@@H]1C[C@@H]2O[C@@]3(C[C@@]4(C)CC5=CC[C@H]6C(=CC[C@@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O)C6(C)C)CC5=C[C@@]4(C)[C@@H]13)O[C@H]2C(C)(C)O

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found in taxon

Actaea elata

1 reference

stated in

Constituents of cimicifugae rhizoma II. Isolation and structures of new cycloartenol triterpenoids and related compounds from Cimicifuga foetida L

Identifiers

InChI

InChI=1S/C35H52O8/c1-18-12-24-29(32(4,5)39)43-35(42-24)17-33(6)14-20-8-10-22-19(13-21(20)15-34(33,7)28(18)35)9-11-25(31(22,2)3)41-30-27(38)26(37)23(36)16-40-30/h8-9,15,18,22-30,36-39H,10-14,16-17H2,1-7H3/t18-,22+,23+,24+,25-,26+,27-,28-,29-,30+,33-,34+,35+/m1/s1

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InChIKey

AYQRZIHVNBUHFB-YPDXQIASSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

AYQRZIHVNBUHFB-YPDXQIASSA-N

(Q104921322)

(2S,3R,4S,5S)-2-[[(1S,3R,8S,10R,17S,18R,19R,21S,22R)-22-(2-hydroxypropan-2-yl)-3,9,9,17,19-pentamethyl-23,24-dioxahexacyclo[19.2.1.01,18.03,17.05,15.08,13]tetracosa-5,12,15-trien-10-yl]oxy]oxane-3,4,5-triol

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