(Q82925703)

English

Dodecanoic acid, (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-9-(2-methyl-1-oxobutoxy)-5-oxo-9aH-cyclopropa[3,4]benz[1,2-e]azulen-9a-yl ester

group of stereoisomers with the chemical formula C₃₇H₅₈O₈

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Statements

instance of

group of stereoisomers

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subclass of

[(1S,6R,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-14-(2-methylbutanoyloxy)-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] dodecanoate

1 reference

based on heuristic

inferred from SMILES

mass

630.413168816 dalton

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based on heuristic

inferred from SMILES

chemical formula

C₃₇H₅₈O₈

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canonical SMILES

O=C(OC12C(OC(=O)C(C)CC)C(C)C3(O)C(C=C(CO)CC4(O)C(=O)C(=CC43)C)C1C2(C)C)CCCCCCCCCCC

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isomeric SMILES

CCCCCCCCCCCC(=O)O[C@@]12[C@H](OC(=O)C(C)CC)[C@@H](C)[C@@]3(O)[C@@H](C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C

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found in taxon

Croton tiglium

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stated in

Cytotoxic phorbol esters of Croton tiglium

Identifiers

InChI

InChI=1S/C37H58O8/c1-8-10-11-12-13-14-15-16-17-18-29(39)45-37-30(34(37,6)7)27-20-26(22-38)21-35(42)28(19-24(4)31(35)40)36(27,43)25(5)32(37)44-33(41)23(3)9-2/h19-20,23,25,27-28,30,32,38,42-43H,8-18,21-22H2,1-7H3/t23?,25-,27+,28-,30-,32-,35-,36-,37-/m1/s1

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InChIKey

HNUDFMQYCDPTHE-QPUDZDCCSA-N

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2 references

26 December 2021

matched by identifier from

InChIKey

HNUDFMQYCDPTHE-QPUDZDCCSA-N

1 reference

1 reference

matched by identifier from

InChIKey

HNUDFMQYCDPTHE-QPUDZDCCSA-N

DSSTOX compound identifier

DTXCID801376139

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(Q82925703)

Dodecanoic acid, (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-9-(2-methyl-1-oxobutoxy)-5-oxo-9aH-cyclopropa[3,4]benz[1,2-e]azulen-9a-yl ester

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