(Q105153489)

English

[(1S,2S,5R,6R,10S,11R,12S,13S,14S,15S,17R,18S)-13,14-diacetyloxy-6-(furan-3-yl)-2,11,17-trihydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadecan-12-yl] 2-methylpropanoate

chemical compound

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instance of

type of chemical entity

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subclass of

[13,14-Diacetyloxy-6-(furan-3-yl)-2,11,17-trihydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadecan-12-yl] 2-methylpropanoate

1 reference

based on heuristic

inferred from SMILES

mass

690.288756152 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₅H₄₆O₁₄

0 references

canonical SMILES

O=C(OC1C2(OC(=O)C)C(OC(=O)C(C)C)C3(O)C4CC(=O)OC(C5=COC=C5)C4(C)CCC3(O)C6(C)C(CC(=O)OC)C1(C)CC26O)C

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isomeric SMILES

COC(=O)C[C@H]1[C@]2(C)C[C@]3(O)[C@](OC(C)=O)([C@H]2OC(C)=O)[C@@H](OC(=O)C(C)C)[C@]2(O)[C@H]4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@]2(O)[C@]13C

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found in taxon

Entandrophragma candollei

1 reference

stated in

Atomasins A and B, tetranortriterpenoids from the bark of Entandrophragma candollei

Identifiers

InChI

InChI=1S/C35H46O14/c1-17(2)26(40)48-28-34(43)22-14-24(39)47-25(20-9-12-45-15-20)29(22,5)10-11-32(34,41)31(7)21(13-23(38)44-8)30(6)16-33(31,42)35(28,49-19(4)37)27(30)46-18(3)36/h9,12,15,17,21-22,25,27-28,41-43H,10-11,13-14,16H2,1-8H3/t21-,22-,25-,27-,28-,29+,30-,31-,32-,33+,34+,35-/m0/s1

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InChIKey

LLFKRDMSPBDRKP-PPICSAEPSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

LLFKRDMSPBDRKP-PPICSAEPSA-N

(Q105153489)

[(1S,2S,5R,6R,10S,11R,12S,13S,14S,15S,17R,18S)-13,14-diacetyloxy-6-(furan-3-yl)-2,11,17-trihydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadecan-12-yl] 2-methylpropanoate

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Identifiers

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