(Q104987323)

English

(2E,4E)-6-[(1S,3S,5S,7S,9R)-3-benzoyl-7-[(E,3R,5R)-3,5-dimethylhept-1-enyl]-4,4-dimethyl-9-(2-methylprop-1-enyl)-2,8,10-trioxo-1-adamantyl]-3,4-dimethylhexa-2,4-dienal

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

6-[3-Benzoyl-7-(3,5-dimethylhept-1-enyl)-4,4-dimethyl-9-(2-methylprop-1-enyl)-2,8,10-trioxo-1-adamantyl]-3,4-dimethylhexa-2,4-dienal

1 reference

based on heuristic

inferred from SMILES

mass

610.3658247 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

(2E,4E)-6-[(1R,3R,5R,7R,9S)-3-benzoyl-7-[(E,3R,5R)-3,5-dimethylhept-1-enyl]-4,4-dimethyl-9-(2-methylprop-1-enyl)-2,8,10-trioxo-1-adamantyl]-3,4-dimethylhexa-2,4-dienal

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

chemical formula

C₄₀H₅₀O₅

0 references

canonical SMILES

O=CC=C(C(=CCC12C(=O)C3(C=CC(C)CC(C)CC)C(=O)C(C(=O)C=4C=CC=CC4)(C1=O)C(C)(C)C(C3)C2C=C(C)C)C)C

0 references

isomeric SMILES

CC[C@@H](C)C[C@@H](C)/C=C/[C@@]12C[C@H]3[C@@H](C=C(C)C)[C@@](C/C=C(C)/C(C)=C/C=O)(C1=O)C(=O)[C@@](C(=O)c1ccccc1)(C2=O)C3(C)C

0 references

found in taxon

Hypericum sinaicum

1 reference

stated in

Sinaicinone, a complex adamantanyl derivative from Hypericum sinaicum

Identifiers

InChI

InChI=1S/C40H50O5/c1-10-26(4)23-27(5)16-19-38-24-32-31(22-25(2)3)39(34(38)43,20-17-28(6)29(7)18-21-41)36(45)40(35(38)44,37(32,8)9)33(42)30-14-12-11-13-15-30/h11-19,21-22,26-27,31-32H,10,20,23-24H2,1-9H3/b19-16+,28-17+,29-18+/t26-,27+,31-,32+,38-,39+,40-/m1/s1

0 references

InChIKey

DRBMJJASDPWRHG-GAUOVLRNSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

DRBMJJASDPWRHG-GAUOVLRNSA-N

(Q104987323)

(2E,4E)-6-[(1S,3S,5S,7S,9R)-3-benzoyl-7-[(E,3R,5R)-3,5-dimethylhept-1-enyl]-4,4-dimethyl-9-(2-methylprop-1-enyl)-2,8,10-trioxo-1-adamantyl]-3,4-dimethylhexa-2,4-dienal

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Identifiers

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