Description
IUPAC Name: (5R,8S,9S,10S,11S,14R)-17-[(2R,4S,5R)-4,5-dihydroxy-6-methoxy-6-methylheptan-2-yl]-11-hydroxy-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one
InChI: InChI=1S/C31H52O5/c1-18(16-22(33)26(35)28(4,5)36-9)19-10-14-30(7)20(19)17-21(32)25-29(6)13-12-24(34)27(2,3)23(29)11-15-31(25,30)8/h18,21-23,25-26,32-33,35H,10-17H2,1-9H3/t18-,21+,22+,23+,25+,26-,29+,30+,31+/m1/s1
InChIKey: GSXGAZVWBLDJCJ-HQLNBPMCSA-N
Canonical SMILES: CC(CC(C(C(C)(C)OC)O)O)C1=C2CC(C3C4(CCC(=O)C(C4CCC3(C2(CC1)C)C)(C)C)C)O
Isomeric SMILES: C[C@H](C[C@@H]([C@H](C(C)(C)OC)O)O)C1=C2C[C@@H]([C@H]3[C@]4(CCC(=O)C([C@@H]4CC[C@@]3([C@]2(CC1)C)C)(C)C)C)O
Synonyms: 25-MethoxyalisolA; 25-O-Methylalisol A; 155801-00-6; CHEMBL4519986; (5R,8S,9S,10S,11S,14R)-17-[(2R,4S,5R)-4,5-Dihydroxy-6-methoxy-6-methylheptan-2-yl]-11-hydroxy-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one; HY-N6993; BDBM50528857; AKOS040760205; …
Botanical Source: Alisma orientale(Sam.) Juzep.