(Q105007033)

English

[(1S,3R,5S,7R,8R,9R,10S,13S,17S)-1,7-diacetyloxy-17-[(3S)-7,7-dimethyl-5,6-dioxooxepan-3-yl]-4,4,8,10,13-pentamethyl-16-oxo-1,2,3,5,6,7,9,11,12,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

16,23,24-triketomelianin B

1 reference

based on heuristic

inferred from SMILES

mass

704.356047864 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₄₁H₅₂O₁₀

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canonical SMILES

O=C(OC1CC(OC(=O)C)C2(C)C3CCC4(C(=CC(=O)C4C5COC(C(=O)C(=O)C5)(C)C)C3(C)C(OC(=O)C)CC2C1(C)C)C)C=6C=CC=CC6

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isomeric SMILES

CC(=O)O[C@H]1C[C@@H](OC(=O)c2ccccc2)C(C)(C)[C@@H]2C[C@@H](OC(C)=O)[C@@]3(C)C4=CC(=O)[C@@H]([C@H]5COC(C)(C)C(=O)C(=O)C5)[C@]4(C)CC[C@@H]3[C@@]12C

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found in taxon

Melia volkensii

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stated in

New bioactive triterpenoids from Melia volkensii

Spongia agaricina

1 reference

stated in

New Metabolites from the SpongeSpongia agaricina

Identifiers

InChI

InChI=1S/C41H52O10/c1-22(42)49-32-19-29-37(3,4)31(51-36(47)24-13-11-10-12-14-24)20-33(50-23(2)43)40(29,8)28-15-16-39(7)30(41(28,32)9)18-26(44)34(39)25-17-27(45)35(46)38(5,6)48-21-25/h10-14,18,25,28-29,31-34H,15-17,19-21H2,1-9H3/t25-,28-,29+,31-,32-,33+,34-,39-,40-,41-/m1/s1

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InChIKey

GDYSTZQWOSPDBB-LZFZOPKGSA-N

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2 references

26 December 2021

matched by identifier from

InChIKey

GDYSTZQWOSPDBB-LZFZOPKGSA-N

1 reference

(Q105007033)

[(1S,3R,5S,7R,8R,9R,10S,13S,17S)-1,7-diacetyloxy-17-[(3S)-7,7-dimethyl-5,6-dioxooxepan-3-yl]-4,4,8,10,13-pentamethyl-16-oxo-1,2,3,5,6,7,9,11,12,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate

Statements

Identifiers

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