(Q104990935)

English

[(1S,6S,7S,10S,11R,12R,14S,15S,16R,18S)-18-acetyloxy-6-(furan-3-yl)-16-hydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadec-2-en-14-yl] 2-methylpropanoate

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

[18-Acetyloxy-6-(furan-3-yl)-16-hydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadec-2-en-14-yl] 2-methylpropanoate

1 reference

based on heuristic

inferred from SMILES

mass

614.272712164 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₃H₄₂O₁₁

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canonical SMILES

O=C1OC(C2=COC=C2)C3(C(=C1)C45OC6(O)C(C4OC(=O)C)C(OC(=O)C(C)C)C(C)(C)C(CC(=O)OC)C6(C)C5CC3)C

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isomeric SMILES

COC(=O)C[C@@H]1C(C)(C)[C@@H](OC(=O)C(C)C)[C@H]2[C@H](OC(C)=O)[C@]34O[C@@]2(O)[C@@]1(C)[C@@H]3CC[C@@]1(C)C4=CC(=O)O[C@@H]1c1ccoc1

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found in taxon

Xylocarpus granatum

1 reference

stated in

Xylogranatins A-D, new mexicanolides from the fruit of a Chinese mangrove Xylocarpus granatum

Identifiers

InChI

InChI=1S/C33H42O11/c1-16(2)28(37)43-26-24-27(41-17(3)34)32-19(31(7,33(24,38)44-32)20(29(26,4)5)13-22(35)39-8)9-11-30(6)21(32)14-23(36)42-25(30)18-10-12-40-15-18/h10,12,14-16,19-20,24-27,38H,9,11,13H2,1-8H3/t19-,20+,24-,25+,26-,27-,30-,31-,32-,33+/m0/s1

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InChIKey

DXCUZFJHGRUAHO-LUKIVXRGSA-N

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1 reference

17 September 2022

inferred from InChIKey

(Q104990935)

[(1S,6S,7S,10S,11R,12R,14S,15S,16R,18S)-18-acetyloxy-6-(furan-3-yl)-16-hydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadec-2-en-14-yl] 2-methylpropanoate

Statements

Identifiers

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