(Q105120457)

English

(1S,2S,4S,5R,8R,9R,10S,13S,14R,17S,18S)-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-ene-2,10-diol

chemical compound

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Statements

instance of

type of chemical entity

0 references

subclass of

9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracos-15-ene-2,10-diol

1 reference

based on heuristic

inferred from SMILES

(1S,2S,5R,10S,13S,18R)-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracos-15-ene-2,10-diol

1 reference

based on heuristic

inferred from SMILES

mass

472.355260016 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

(1S,2R,4S,5R,8S,9R,10S,13S,14R,17S,18S)-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-ene-2,10-diol

1 reference

1 reference

1 reference

C₃₀H₄₈O₄

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canonical SMILES

OCC1(C)C(O)CCC2(C)C3C=CC45OCC6(CCC(C)(C)CC46)C(O)CC5(C)C3(C)CCC12

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isomeric SMILES

CC1(C)CC[C@]23CO[C@@]4(C=C[C@@H]5[C@@]6(C)CC[C@H](O)[C@@](C)(CO)[C@@H]6CC[C@@]5(C)[C@]4(C)C[C@@H]2O)[C@H]3C1

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found in taxon

Bupleurum falcatum

2 references

stated in

Isolation of new saponins from the root of Bupleurum falcatum L.

stated in

Isolation of saikogenin F, another genuine sapogenin from bupleurum falcatum L.

Identifiers

InChI

InChI=1S/C30H48O4/c1-24(2)13-14-29-18-34-30(21(29)15-24)12-8-20-25(3)10-9-22(32)26(4,17-31)19(25)7-11-27(20,5)28(30,6)16-23(29)33/h8,12,19-23,31-33H,7,9-11,13-18H2,1-6H3/t19-,20-,21+,22+,23+,25+,26+,27-,28+,29-,30+/m1/s1

0 references

InChIKey

IUBQSOTVBGNWDI-PGJYHJEXSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

IUBQSOTVBGNWDI-PGJYHJEXSA-N

(Q105120457)

(1S,2S,4S,5R,8R,9R,10S,13S,14R,17S,18S)-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-ene-2,10-diol

Statements

Identifiers

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