Retigeranic acid

(1S,2S,5S,6R,13S,14S,17R)-2,6,17-trimethyl-14-propan-2-ylpentacyclo[9.7.0.02,9.05,9.013,17]octadec-10-ene-10-carboxylic acid

Also Known As: Retigeranic acid|Retigeranic acid A|(-)-Retigeranic acid A|KST-1A5401|1-amino-4-(2-sulfooxyethoxy)benzene|J3.778.262I|1H-Pentaleno(1,6a-a)-s-indacene-11-carboxylic acid, 2,3,3a,4,5,5a,5b,6,6a,7,8,9,9a,10-tetradecahydro-3,5a,6a-trimethyl-9-(1-methylethyl)-, (3R-(3alpha,3aalpha,5abeta,5bbeta,6abeta,9alpha,9aalpha,11aS*))-|(3r,3as,5as,5bs,6ar,9s,9as)-3,5a,6a-trimethyl-9-(propan-2-yl)-2,3,3a,4,5,5a,5b,6,6a,7,8,9,9a,10-tetradecahydro-1h-pentaleno[1,6a-a]-s-indacene-11-carboxylic acid|(1S,2S,5S,6R,13S,14S,17R)-14-isopropyl-2,6,17-trimethylpentacyclo[9.7.0.02,9.05,9.013,17]octadec-10-ene-10-carboxylic acid|(1S,2S,5S,6R,13S,14S,17R)-2,6,17-trimethyl-14-(propan-2-yl)pentacyclo[9.7.0.02,9.05,9.013,17]octadec-10-ene-10-carboxylic acid|3,5a,6a-Trimethyl-9-(propan-2-yl)-2,3,3a,4,5,5a,5b,6,6a,7,8,9,9a,10-tetradecahydro-1H-pentaleno[1,6a-a]-s-indacene-11-carboxylic acid|9-isopropyl-3,5a,6a-trimethyl-2,3,3a,4,5,5a,5b,6,6a,7,8,9,9a,10-tetradecahydro-1H-pentaleno[1,6a-a]-s-indacene-11-carboxylic acid

Molecular Formula	C25H38O2
Molecular Weight	370.28717 g/mol
LogP	7.1
Topological Polar Surface Area	37.3 Ų
Hydrogen Bond Donors	1
Hydrogen Bond Acceptors	2
Rotatable Bonds	2
Exact Mass	370.28717
Monoisotopic Mass	370.28717
Heavy Atoms	27
Complexity	720.0

Chemical Identifiers

CAS Number	5306-80-9
SMILES	C[C@@H]1CCC23[C@H]1CC[C@]2([C@H]4C[C@]5(CC[C@H]([C@@H]5CC4=C3C(=O)O)C(C)C)C)C
InChIKey	GTPDAZPJWLNUDK-UZQQHGMGSA-N