(Q105230363)

English

(Z)-4-[(1S,2S,13S,15R)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8,12-trihydroxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8-trien-15-yl]-2-methylbut-2-enoic acid

group of stereoisomers with the chemical formula C₃₈H₄₈O₉

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Statements

instance of

group of stereoisomers

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subclass of

2,6-dimethyloctane monoterpenoid

1 reference

inferred from

2,6-dimethyloctane monoterpenoid

mass

648.329833116 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₈H₄₈O₉

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canonical SMILES

O=C(O)C(=CCC12OC(C)(C)C3CC(C1=O)C(O)C4C(=O)C=5C(O)=C(C(O)=C(C5OC432)CC=C(C)C)CC=C(C)CCC=C(C)C)C

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isomeric SMILES

CC(C)=CCC/C(C)=C/Cc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)C1C(O)[C@@H]3C[C@H]4C(C)(C)O[C@@](C/C=C(/C)C(=O)O)(C3=O)[C@@]14O2

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Identifiers

InChI

InChI=1S/C38H48O9/c1-19(2)10-9-11-21(5)13-15-23-29(39)24(14-12-20(3)4)33-27(30(23)40)32(42)28-31(41)25-18-26-36(7,8)47-37(34(25)43,38(26,28)46-33)17-16-22(6)35(44)45/h10,12-13,16,25-26,28,31,39-41H,9,11,14-15,17-18H2,1-8H3,(H,44,45)/b21-13+,22-16-/t25-,26-,28?,31?,37-,38-/m0/s1

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InChIKey

QYRPARUSUFWOPG-HBWLMKOJSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

QYRPARUSUFWOPG-HBWLMKOJSA-N

1 reference

(Q105230363)

(Z)-4-[(1S,2S,13S,15R)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8,12-trihydroxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8-trien-15-yl]-2-methylbut-2-enoic acid

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