Compound: Acevaltrate
SMILES: O=C(O[C@H]1C=C2C(=CO[C@H]([C@@H]2[C@]13OC3)OC(=O)CC(C)C)COC(=O)C)CC(OC(=O)C)(C)C
InChIKey: FWKBQAVMKVZEOT-STCFVSJZSA-N
Synonyms: Acevaltrate, 25161-41-5, Acevaltratum, Acevaltrato, S9MFK45GY9, [(1S,6S,7R,7aS)-4-(acetyloxymethyl)-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-acetyloxy-3-methylbutanoate, DTXSID30179834, ((1S,6S,7R,7aS)-4-(acetyloxymethyl)-1-(3-methylbutanoyloxy)spiro(6,7a-dihydro-1H-cyclopenta(c)pyran-7,2'-oxirane)-6-yl) 3-acetyloxy-3-methylbutanoate, RefChem:109213, DTXCID90102325, 246-685-1, (4-(acetyloxymethyl)-1-(3-methylbutanoyloxy)spiro(6,7a-dihydro-1H-cyclopenta(c)pyran-7,2'-oxirane)-6-yl) 3-acetyloxy-3-methylbutanoate, 4-((acetyloxy)methyl)-7-((3-methylbutanoyl)oxy)-7,7a-dihydro-2H-spiro(cyclopenta(c)pyran-1,2'-oxirane)-2-yl 3-(acetyloxy)-3-methylbutanoate, Acetoxyvaltrate, Acevaltrate [INN], Acetovaltrate, (Acetyloxy)valepotriate, Acevaltrat, (1S,6S,7R,7aS)-4-(Acetoxymethyl)-1-((3-methylbutanoyl)oxy)-6,7a-dihydro-1H-spiro[cyclopenta[c]pyran-7,2'-oxiran]-6-yl 3-acetoxy-3-methylbutanoate, Butanoic acid, 3-(acetyloxy)-3-methyl-, (1S,2'R,6S,7aS)-4-[(acetyloxy)methyl]-6,7a-dihydro-1-(3-methyl-1-oxobutoxy)spiro[cyclopenta[c]pyran-7(1H),2'-oxiran]-6-yl ester, MFCD01741123, 1,7a-Dihydro-1,6-dihydroxyspiro(cyclopenta(c)pyran-7(6H), 2'-oxirane)-4-methanol 4-acetate 1(or 6)-isovalerate 6(or 1)-(3-hydroxy-3-methylbutyrate, acetate), Acevaltrat [German], Acevaltratum [INN-Latin], Acevaltrato [INN-Spanish], EINECS 246-685-1, C24H32O10, UNII-S9MFK45GY9, BUTANOIC ACID, 3-(ACETYLOXY)-3-METHYL-, (1S,2'R,6S,7AS)-4-((ACETYLOXY)METHYL)-6,7A-DIHYDRO-1-(3-METHYL-1-OXOBUTOXY)SPIRO(CYCLOPENTA(C)PYRAN-7(1H),2'-OXIRAN)-6-YL ESTER, ACEVALTRATE [MART.], 1,7a-Dihydro-1,6-dihydroxyspiro(cyclopenta(c)pyran-7(6H),2-oxirane)-4-methanol 4-acetate 1(or 6)-isovalerate 6(or 1)-(3-hydroxy-3-methylbutyrate acetate, 4-Acetoxymethyl-1,6,7,7a-tetrahydrocyclopenta(c)pyran-7-spiro-2'-oxiran-1,8-diyl 6-(beta-acetoxyisovalerat) 1-isovalerat oder 1-(beta-acetoxyisovalerat) 6-isovalerat, CHEMBL563350, orb1297691, orb3140838, SCHEMBL2110695, CHEBI:80704, FWKBQAVMKVZEOT-STCFVSJZSA-N, GLXC-19349, HY-N2070, AKOS015896737, EBC-615900, FA74087, (1S,6S,7R,7aS)-4-[(acetyloxy)methyl]-1-[(3-methylbutanoyl)oxy]-6,7a-dihydro-1H-spiro[cyclopenta[c]pyran-7,2'-oxiran]-6-yl 3-(acetyloxy)-3-methylbutanoate, Butanoic acid, 3-(acetyloxy)-3-methyl-, 4-((acetyloxy)methyl)-6,7a-dihydro-1-(3-methyl-1-oxobutoxy)spiro(cyclopenta(c)pyran-7(1H),2'-oxiran)-6-yl ester, (1S-(1-alpha,6-alpha,7-beta,7a-alpha))-, DA-70514, MS-28938, CS-0018575, NS00027821, Q15633961, (1S,2'R,6S,7aS)-4-[(Acetyloxy)methyl]-1-[(3-methylbutanoyl)oxy]-6,7a-dihydro-1H-spiro[cyclopenta[c]pyran-7,2'-oxiran]-6-yl 3-(acetyloxy)-3-methylbutanoate, [(1S,6S,7R,7aS)-4-(acetoxymethyl)-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-acetoxy-3-methyl-butanoate
Theoretical properties:
molecular_formula: C24H32O10
molecular_weight: 480.5 g/mol
exact_mass: 480.19954721 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 10
rotatable_bond_count: 13
heavy_atom_count: 34
topological_polar_surface_area: 127 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Acevaltrate is a fatty acid ester.
chembl: ACEVALTRATE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Acevaltrate  is an iridoid isolated from Valeriana glechomifolia.