(Q105282662)

English

(24E)-3,4,16,17-tetrahydroxy-15-(hydroxymethyl)-3,6,20-trimethyl-23-oxo-9-phenyl-8,10,14,22,34-pentaoxaoctacyclo[27.2.2.1⁵,⁹.0⁴,¹¹.0⁷,¹².0⁷,¹⁸.0¹³,¹⁵.0¹⁷,²¹]tetratriaconta-24,26-dien-28-yl benzoate

group of stereoisomers with the chemical formula C₄₆H₅₄O₁₃

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instance of

group of stereoisomers

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subclass of

chemical compound

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mass

814.356441788 dalton

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based on heuristic

inferred from SMILES

chemical formula

C₄₆H₅₄O₁₃

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canonical SMILES

O=C1OC2C(C)CC3C2(O)C(O)C4(OC4C5C6OC7(OC(C(C)C53O7)C6(O)C(O)(C)CC8CCC(CC8)C(OC(=O)C=9C=CC=CC9)C=CC=C1)C=%10C=CC=CC%10)CO

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isomeric SMILES

CC1CC2C3(O)C1OC(=O)/C=C/C=CC(OC(=O)c1ccccc1)C1CCC(CC1)CC(C)(O)C1(O)C4OC5(c6ccccc6)OC1C(C1OC1(CO)C3O)C2(O5)C4C

1 reference

based on heuristic

inferred from InChI

Identifiers

InChI

InChI=1S/C46H54O13/c1-25-22-32-43(52)35(25)55-33(48)17-11-10-16-31(54-39(49)29-12-6-4-7-13-29)28-20-18-27(19-21-28)23-41(3,51)45(53)36-26(2)44(32)34(37-42(24-47,56-37)40(43)50)38(45)58-46(57-36,59-44)30-14-8-5-9-15-30/h4-17,25-28,31-32,34-38,40,47,50-53H,18-24H2,1-3H3/b16-10?,17-11+

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InChIKey

VAEBJJRRTFBWLJ-LUFFEIKPSA-N

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(Q105282662)

(24E)-3,4,16,17-tetrahydroxy-15-(hydroxymethyl)-3,6,20-trimethyl-23-oxo-9-phenyl-8,10,14,22,34-pentaoxaoctacyclo[27.2.2.1⁵,⁹.0⁴,¹¹.0⁷,¹².0⁷,¹⁸.0¹³,¹⁵.0¹⁷,²¹]tetratriaconta-24,26-dien-28-yl benzoate

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