Pulchelloside I

methyl (1S,4aR,5R,6R,7S,7aR)-4a,5,6-trihydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate

Also Known As: PULCHELLOSIDE I|Pulchelloside|Pulchelloside-I|NCI60_003341|methyl (1S,4aR,5R,6R,7S,7aR)-4a,5,6-trihydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate|Cyclopenta[c]pyran-4-carboxylic acid, 1-(hexopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-4a,5,6-trihydroxy-7-methyl-, methyl ester, (1S,4aR,5R,6R,7S,7aR)-|Methyl (1S,4aR,5R,6R,7S,7aR)-1-(hexopyranosyloxy)-4a,5,6-trihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate|methyl (1S,4aR,5R,6R,7S,7aR)-4a,5,6-trihydroxy-7-methyl-1-(3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-5,6,7,7a-tetrahydro-1H-cyclopenta(c)pyran-4-carboxylate|methyl (1S,4aR,5R,6R,7S,7aR)-4a,5,6-trihydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-5,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate

Molecular Formula	C17H26O12
Molecular Weight	422.14243 g/mol
LogP	-2.9
Topological Polar Surface Area	196.0 Ų
Hydrogen Bond Donors	7
Hydrogen Bond Acceptors	12
Rotatable Bonds	5
Exact Mass	422.14243
Monoisotopic Mass	422.14243
Heavy Atoms	29
Complexity	654.0

Chemical Identifiers

CAS Number	67244-49-9
SMILES	C[C@H]1[C@H]2[C@@H](OC=C([C@]2([C@@H]([C@@H]1O)O)O)C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O
InChIKey	LGTHGFVYOAZGBN-NLGPCEMXSA-N