(Q105012632)

English

[(1S,4S,5R,8R,10S,13R,14R,16S,17S,18R)-16-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] 3-methylbutanoate

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

(16-Hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl) 3-methylbutanoate

1 reference

based on heuristic

inferred from SMILES

mass

556.412774892 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₅H₅₆O₅

0 references

canonical SMILES

O=C(OC1CCC2(C)C(CCC3(C)C2CC(O)C45OC(=O)C6(CCC(C)(C)CC64)CCC53C)C1(C)C)CC(C)C

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isomeric SMILES

CC(C)CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C[C@H](O)[C@]24OC(=O)[C@@]5(CCC(C)(C)C[C@H]52)CC[C@]43C)C1(C)C

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found in taxon

Patrinia rupestris

1 reference

stated in

Chemical Constituents from the Roots ofPatrinia Rupestris

Identifiers

InChI

InChI=1S/C35H56O5/c1-21(2)18-27(37)39-26-11-12-31(7)22(30(26,5)6)10-13-32(8)23(31)19-25(36)35-24-20-29(3,4)14-16-34(24,28(38)40-35)17-15-33(32,35)9/h21-26,36H,10-20H2,1-9H3/t22-,23+,24+,25-,26-,31-,32+,33-,34-,35+/m0/s1

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InChIKey

GNJJUUANDYFCDK-XCIWNEHHSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

GNJJUUANDYFCDK-XCIWNEHHSA-N

(Q105012632)

[(1S,4S,5R,8R,10S,13R,14R,16S,17S,18R)-16-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] 3-methylbutanoate

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