(Q82974646)

English

4,14,15,16,20-Pentahydroxy-4,9-epoxycevan-3-yl 4-hydroxy-3-methoxybenzoate

group of stereoisomers with the chemical formula C₃₅H₄₉NO₁₀

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instance of

group of stereoisomers

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subclass of

chemical compound

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mass

643.3356467680001 dalton

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based on heuristic

inferred from SMILES

chemical formula

C₃₅H₄₉NO₁₀

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based on heuristic

inferred from SMILES

canonical SMILES

COc1cc(C(=O)OC2CCC3(C)C4CCC5C6(O)C(O)C(O)C7C(CN8CC(C)CCC8C7(C)O)C6CC53OC24O)ccc1O

1 reference

based on heuristic

inferred from isomeric SMILES

isomeric SMILES

COc1cc(C(=O)O[C@H]2CC[C@@]3(C)C4CCC5[C@@]6(O)C(C[C@]53O[C@]42O)C2CN3C[C@@H](C)CC[C@H]3C(C)(O)C2[C@@H](O)[C@@H]6O)ccc1O

1 reference

based on heuristic

inferred from InChI

Identifiers

InChI

InChI=1S/C35H49NO10/c1-17-5-10-25-32(3,41)27-19(16-36(25)15-17)20-14-33-24(34(20,42)29(39)28(27)38)9-8-23-31(33,2)12-11-26(35(23,43)46-33)45-30(40)18-6-7-21(37)22(13-18)44-4/h6-7,13,17,19-20,23-29,37-39,41-43H,5,8-12,14-16H2,1-4H3/t17-,19?,20?,23?,24?,25-,26-,27?,28+,29-,31-,32?,33-,34-,35+/m0/s1

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InChIKey

NIEIJAOPLMFSMK-IQOHJQIWSA-N

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1 reference

26 December 2021

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DSSTOX compound identifier

DTXCID201413830

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(Q82974646)

4,14,15,16,20-Pentahydroxy-4,9-epoxycevan-3-yl 4-hydroxy-3-methoxybenzoate

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