(Q105342629)

English

[(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

[17-(5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate

1 reference

based on heuristic

inferred from SMILES

mass

636.584531672 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₄₄H₇₆O₂

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canonical SMILES

O=C(OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C=CC(C)C(C)C)C)C2(C)CC1)CCCCCCCCCCCCCCC

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isomeric SMILES

CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)/C=C/[C@@H](C)C(C)C)C1

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found in taxon

Monascus purpureus

1 reference

stated in

Secondary metabolites from the red mould rice of Monascus purpureus BCRC 38113.

Identifiers

InChI

InChI=1S/C44H76O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-42(45)46-37-28-30-43(6)36(32-37)24-25-38-40-27-26-39(44(40,7)31-29-41(38)43)35(5)23-22-34(4)33(2)3/h22-24,33-35,37-41H,8-21,25-32H2,1-7H3/b23-22+/t34-,35-,37+,38+,39-,40+,41+,43+,44-/m1/s1

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InChIKey

XUWJSXVZHANHCZ-URTZNMSCSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

XUWJSXVZHANHCZ-URTZNMSCSA-N

(Q105342629)

[(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate

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