(Q82898840)

English

20-Ethyl-3,13-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)-15-oxoaconitan-14-yl 4-methoxybenzoate

group of stereoisomers with the chemical formula C₃₃H₄₅NO₁₀

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instance of

group of stereoisomers

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subclass of

chemical compound

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mass

615.30434664 dalton

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based on heuristic

inferred from SMILES

chemical formula

C₃₃H₄₅NO₁₀

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based on heuristic

inferred from SMILES

canonical SMILES

CCN1CC2(COC)C(O)CC(OC)C34C5CC6(O)C(OC)C(=O)C(C5C6OC(=O)c5ccc(OC)cc5)C(C(OC)C23)C14

1 reference

based on heuristic

inferred from isomeric SMILES

isomeric SMILES

CCN1C[C@]2(COC)[C@H](O)CC(OC)C34C1C([C@H]1C(=O)[C@@H](OC)[C@@]5(O)C[C@H]3[C@@H]1[C@H]5OC(=O)c1ccc(OC)cc1)[C@H](OC)[C@@H]42

1 reference

based on heuristic

inferred from InChI

Identifiers

InChI

InChI=1S/C33H45NO10/c1-7-34-14-31(15-39-2)19(35)12-20(41-4)33-18-13-32(38)28(44-30(37)16-8-10-17(40-3)11-9-16)21(18)22(24(36)29(32)43-6)23(27(33)34)25(42-5)26(31)33/h8-11,18-23,25-29,35,38H,7,12-15H2,1-6H3/t18-,19+,20?,21-,22-,23?,25-,26+,27?,28+,29+,31-,32+,33?/m0/s1

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InChIKey

QMGHUXIUNPVSHV-CMQOHCEHSA-N

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1 reference

26 December 2021

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DSSTOX compound identifier

DTXCID201353478

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(Q82898840)

20-Ethyl-3,13-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)-15-oxoaconitan-14-yl 4-methoxybenzoate

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