(Q82937456)

English

3-{[3,4-O-(1-Benzylpropylidene)-2,6-dideoxyhexopyranosyl]oxy}-5,14-dihydroxy-19-oxocard-20(22)-enolide

chemical compound

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Statements

instance of

group of stereoisomers

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subclass of

chemical compound

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mass

664.361133244 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₉H₅₂O₉

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based on heuristic

inferred from SMILES

canonical SMILES

CCC1(Cc2ccccc2)OC2CC(OC3CCC4(C=O)C5CCC6(C)C(C7=CC(=O)OC7)CCC6(O)C5CCC4(O)C3)OC(C)C2O1

1 reference

based on heuristic

inferred from isomeric SMILES

isomeric SMILES

CCC1(Cc2ccccc2)OC2C[C@H](O[C@H]3CC[C@]4(C=O)C5CC[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]6(O)C5CC[C@]4(O)C3)OC(C)[C@H]2O1

1 reference

based on heuristic

inferred from InChI

Identifiers

InChI

InChI=1S/C39H52O9/c1-4-38(20-25-8-6-5-7-9-25)47-31-19-33(45-24(2)34(31)48-38)46-27-10-15-36(23-40)29-11-14-35(3)28(26-18-32(41)44-22-26)13-17-39(35,43)30(29)12-16-37(36,42)21-27/h5-9,18,23-24,27-31,33-34,42-43H,4,10-17,19-22H2,1-3H3/t24?,27-,28+,29?,30?,31?,33-,34+,35+,36-,37-,38?,39-/m0/s1

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InChIKey

HNPHHQIVLVXXAR-APIROQMQSA-N

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1 reference

26 December 2021

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DSSTOX compound identifier

DTXCID301385149

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(Q82937456)

3-{[3,4-O-(1-Benzylpropylidene)-2,6-dideoxyhexopyranosyl]oxy}-5,14-dihydroxy-19-oxocard-20(22)-enolide

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Identifiers

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