(Q105176332)

English

methyl (1S,2S,5S,8R,12S,15S,20S,21S,23R,26R,28R,31Z)-20-hydroxy-8,12,17,21,26,31-hexamethyl-4,7,14-trioxo-5-propan-2-yl-22,27-dioxapentacyclo[16.14.0.02,15.021,23.026,28]dotriaconta-17,31-diene-2-carboxylate

chemical compound

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Statements

instance of

type of chemical entity

0 references

subclass of

Methyl 20-hydroxy-8,12,17,21,26,31-hexamethyl-4,7,14-trioxo-5-propan-2-yl-22,27-dioxapentacyclo[16.14.0.02,15.021,23.026,28]dotriaconta-17,31-diene-2-carboxylate

1 reference

based on heuristic

inferred from SMILES

mass

682.444468944 dalton

1 reference

2 references

inferred from InChIKey

based on heuristic

inferred from InChI

chemical formula

C₄₁H₆₂O₈

0 references

canonical SMILES

O=C(OC)C12CC(=O)C(CC(=O)C(C)CCCC(C)CC(=O)C2CC(=C3CC(O)C4(OC4CCC5(OC5CCC(=CC31)C)C)C)C)C(C)C

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isomeric SMILES

COC(=O)[C@]12CC(=O)[C@H](C(C)C)CC(=O)[C@H](C)CCC[C@H](C)CC(=O)[C@H]1CC(C)=C1C[C@H](O)[C@]3(C)O[C@@H]3CC[C@@]3(C)O[C@@H]3CC/C(C)=C\[C@@H]12

0 references

found in taxon

Sarcophyton elegans

1 reference

stated in

Three biscembranoids and their monomeric counterpart cembranoid, a biogenetic Diels-Alder precursor, from the soft coral Sarcophyton elegans

Identifiers

InChI

InChI=1S/C41H62O8/c1-23(2)28-20-32(42)26(5)12-10-11-24(3)18-33(43)31-19-27(6)29-21-35(45)40(8)37(49-40)15-16-39(7)36(48-39)14-13-25(4)17-30(29)41(31,22-34(28)44)38(46)47-9/h17,23-24,26,28,30-31,35-37,45H,10-16,18-22H2,1-9H3/b25-17-/t24-,26+,28-,30-,31+,35-,36+,37+,39+,40-,41-/m0/s1

0 references

InChIKey

NAINEJISFQGSGR-MMPOORMJSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

NAINEJISFQGSGR-MMPOORMJSA-N

(Q105176332)

methyl (1S,2S,5S,8R,12S,15S,20S,21S,23R,26R,28R,31Z)-20-hydroxy-8,12,17,21,26,31-hexamethyl-4,7,14-trioxo-5-propan-2-yl-22,27-dioxapentacyclo[16.14.0.02,15.021,23.026,28]dotriaconta-17,31-diene-2-carboxylate

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Identifiers

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