De-3936

2-[2-hydroxy-6-[1-[2-[5-[5-(6-hydroxy-4-methoxy-3,5,6-trimethyloxan-2-yl)-4-methoxy-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-7-methoxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]ethyl]-4-methoxy-3,5-dimethyloxan-2-yl]propanoic acid

Also Known As: Lonomycin|Emericid|(3S)-Lonomycin A|De-3936|2-(2-hydroxy-6-(1-(2-(5-(5-(6-hydroxy-4-methoxy-3,5,6-trimethyloxan-2-yl)-4-methoxy-3-methyloxolan-2-yl)-5-methyloxolan-2-yl)-7-methoxy-2,8-dimethyl-1,10-dioxaspiro(4.5)decan-9-yl)ethyl)-4-methoxy-3,5-dimethyloxan-2-yl)propanoic acid|2-[2-hydroxy-6-[1-[2-[5-[5-(6-hydroxy-4-methoxy-3,5,6-trimethyloxan-2-yl)-4-methoxy-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-7-methoxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]ethyl]-4-methoxy-3,5-dimethyloxan-2-yl]propanoic acid|2-[2-hydroxy-6-[1-[3-[5-[5-(6-hydroxy-4-methoxy-3,5,6-trimethyloxan-2-yl)-4-methoxy-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-7-methoxy-3,8-dimethyl-4,10-dioxaspiro[4.5]decan-9-yl]ethyl]-4-methoxy-3,5-dimethyloxan-2-yl]propanoic acid

Molecular Formula	C44H76O14
Molecular Weight	828.5235 g/mol
LogP	5.1739
Topological Polar Surface Area	170.06 Ų
Hydrogen Bond Donors	3
Hydrogen Bond Acceptors	13
Rotatable Bonds	11
Exact Mass	828.5235
Monoisotopic Mass	828.5235
Heavy Atoms	58
Complexity	1448.2365

Chemical Identifiers

CAS Number	68567-60-2
SMILES	CC1C(CC2(CCC(O2)(C)C3CCC(O3)(C)C4C(C(C(O4)C5C(C(C(C(O5)(C)O)C)OC)C)OC)C)OC1C(C)C6C(C(C(C(O6)(C(C)C(=O)O)O)C)OC)C)OC