Valtrates (combination)

[(1S,4aS,6S,7aS)-6-acetyloxyspiro[4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-1-yl] 3-methyl-5-(3-methylbutanoyloxy)pentanoate;[(1S,6S,7aS)-4-(acetyloxymethyl)-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-acetyloxy-3-methylbutanoate;[(1S,6S,7aS)-4-(acetyloxymethyl)-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-methylbutanoate

Also Known As: Isovaltratum|Valmane|Valtrates (combination)|valepotriates (combination)|[(1S,4aS,6S,7aS)-6-acetyloxyspiro[4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-1-yl] 3-methyl-5-(3-methylbutanoyloxy)pentanoate;[(1S,6S,7aS)-4-(acetyloxymethyl)-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-acetyloxy-3-methylbutanoate;[(1S,6S,7aS)-4-(acetyloxymethyl)-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-methylbutanoate|[(1S,4aS,6S,7aS)-6-acetyloxyspiro[4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-1-yl] 3-methyl-5-(3-methylbutanoyloxy)pentanoate; [(1S,6S,7aS)-4-(acetyloxymethyl)-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-acetyloxy-3-methylbutanoate; [(1S,6S,7aS)-4-(acetyloxymethyl)-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-methylbutanoate

Molecular Formula	C68H94O26
Molecular Weight	1326.6034 g/mol
LogP	7.7519
Topological Polar Surface Area	328.28 Ų
Hydrogen Bond Donors	0
Hydrogen Bond Acceptors	26
Rotatable Bonds	26
Exact Mass	1326.6034
Monoisotopic Mass	1326.6034
Heavy Atoms	94
Complexity	2966.9387

Chemical Identifiers

CAS Number	78769-65-0
SMILES	CC(C)CC(=O)OCCC(C)CC(=O)O[C@H]1[C@H]2[C@@H](C[C@@H](C23CO3)OC(=O)C)C=CO1.CC(C)CC(=O)O[C@H]1C=C2[C@@H](C13CO3)[C@@H](OC=C2COC(=O)C)OC(=O)CC(C)C.CC(C)CC(=O)O[C@H]1[C@H]2C(=C[C@@H](C23CO3)OC(=O)CC(C)(C)OC(=O)C)C(=CO1)COC(=O)C