Marrubic acid

methyl (1S,4aS,5R,6R,8R,8aR)-5-[2-(furan-3-yl)ethyl]-5,8-dihydroxy-4a,6-dimethyl-1,2,3,4,6,7,8,8a-octahydronaphthalene-1-carboxylate

Also Known As: Marrubic acid|Marrubinsaeure|Marrubinsaeure [German]|15,16-Dithia-5,10-diazanaphtho<2,3-a>benzoanthracen|6-beta,9-Dihydroxy-15,16-epoxylabda-13(16),14-dien-19-oic acid|Labda-13(16),14-dien-19-oic acid, 6-beta,9-dihydroxy-15,16-epoxy-|1-Naphthalenecarboxylic acid, 5-(2-(3-furanyl)ethyl)decahydro-5,8-dihydroxy-1,4a,6-trimethyl-, (1S-(1-alpha,4a-alpha,5-beta,6-beta,8-alpha,8a-beta)-|(1S,4aS,5R,6R,8R,8aR)-5-[2-(furan-3-yl)ethyl]-5,8-dihydroxy-1,4a,6-trimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid|methyl (1S,4aS,5R,6R,8R,8aR)-5-[2-(furan-3-yl)ethyl]-5,8-dihydroxy-4a,6-dimethyl-1,2,3,4,6,7,8,8a-octahydronaphthalene-1-carboxylate

Molecular Formula	C20H30O5
Molecular Weight	350.20932 g/mol
LogP	2.9
Topological Polar Surface Area	79.9 Ų
Hydrogen Bond Donors	2
Hydrogen Bond Acceptors	5
Rotatable Bonds	5
Exact Mass	350.20932
Monoisotopic Mass	350.20932
Heavy Atoms	25
Complexity	494.0

Chemical Identifiers

CAS Number	564-12-5
SMILES	C[C@@H]1C[C@H]([C@@H]2[C@H](CCC[C@@]2([C@]1(CCC3=COC=C3)O)C)C(=O)OC)O
InChIKey	ARKMUKFGTBTEHL-URHAHMAQSA-N