(Q104958137)

English

[(1R,2R,6S,7S,8R,10S,11S,12R,16R,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-[(1Z,3Z)-nona-1,3-dienyl]-5-oxo-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] benzoate

group of stereoisomers with the chemical formula C₃₇H₄₄O₁₀

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instance of

group of stereoisomers

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subclass of

[(1R,2R,6S,7S,8R,10S,11S,12R,16R,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-nona-1,3-dienyl-5-oxo-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] benzoate

1 reference

based on heuristic

inferred from SMILES

mass

648.293447608 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₇H₄₄O₁₀

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canonical SMILES

O=C(OC1C(C)C23OC4(OC(C3C5OC5(CO)C(O)C6(O)C(=O)C(=CC62)C)C1(O4)C(=C)C)C=CC=CCCCCC)C=7C=CC=CC7

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isomeric SMILES

C=C(C)[C@]12OC3(/C=C\C=C/CCCCC)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C(C)=C[C@H]4[C@@]1(O3)[C@H](C)[C@H]2OC(=O)c1ccccc1

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found in taxon

Gnidia polycephala

1 reference

stated in

hERG Channel Inhibitory Daphnane Diterpenoid Orthoesters and Polycephalones A and B with Unprecedented Skeletons from Gnidia polycephala

Identifiers

InChI

InChI=1S/C37H44O10/c1-6-7-8-9-10-11-15-18-34-45-30-26-29-33(20-38,44-29)32(41)35(42)25(19-22(4)27(35)39)37(26,47-34)23(5)28(36(30,46-34)21(2)3)43-31(40)24-16-13-12-14-17-24/h10-19,23,25-26,28-30,32,38,41-42H,2,6-9,20H2,1,3-5H3/b11-10-,18-15-/t23-,25-,26+,28-,29+,30-,32-,33+,34?,35-,36-,37+/m1/s1

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InChIKey

CGSGRJNIABXQJQ-SIJGATCLSA-N

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2 references

26 December 2021

matched by identifier from

InChIKey

CGSGRJNIABXQJQ-SIJGATCLSA-N

1 reference

(Q104958137)

[(1R,2R,6S,7S,8R,10S,11S,12R,16R,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-[(1Z,3Z)-nona-1,3-dienyl]-5-oxo-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] benzoate

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