Products 109974-22-3

CAS 109974-22-3 is the registry number for Regelinol. Offered by: MedChemExpress. Available pack sizes: Get quote.

Regelinol
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Structural formula: {0} (CAS {1})

Methyl (1R,2R,4S,4aR,6aR,6aS,6bR,8aR,9R,12aR,14bS)-4-hydroxy-9-(hydroxymethyl)-1,4a,6a,6b,9,12a-hexamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-2-carboxylate (CAS 109974-22-3) is a chemical compound with the molecular formula C31H48O5 and a molecular weight of 500.7 g/mol. IUPAC name: methyl (1R,2R,4S,4aR,6aR,6aS,6bR,8aR,9R,12aR,14bS)-4-hydroxy-9-(hydroxymethyl)-1,4a,6a,6b,9,12a-hexamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-2-carboxylate. InChIKey: SRYDLKHOJXZMCJ-FLUPYHDASA-N.

Identity
Molecular formulaC31H48O5
Molecular weight500.7 g/mol
IUPAC namemethyl (1R,2R,4S,4aR,6aR,6aS,6bR,8aR,9R,12aR,14bS)-4-hydroxy-9-(hydroxymethyl)-1,4a,6a,6b,9,12a-hexamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-2-carboxylate
InChIKeySRYDLKHOJXZMCJ-FLUPYHDASA-N
SMILESC[C@H]1[C@@H](C[C@@H]([C@]2([C@@H]1C3=CC[C@@H]4[C@]5(CCC(=O)[C@@]([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)CO)C)C)O)C(=O)OC

Computed by PubChem (NCBI)

Synonyms: Regelinol, Methyl 3-oxo-22,23-dihydroxyurs-12-en-30-oic acid, Urs-12-en-30-oic acid, 22,23-dihydroxy-3-oxo-, methyl ester, (4alpha,22alpha)-, orb1701707, Methyl 22,23-dihydroxy-3-oxours-12-en-30-oate, Methyl 22alpha,23-dihydroxy-3-oxours-12-en-30-oate
Isomers (same molecular formula)
(2Z)-2-[(3R,4S,5S,8S,9S,10S,13R,14S,16R)-16-acetyloxy-3-hydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid C31H48O5
4-[(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]oxy-4-oxobutanoic acid C31H48O5
propan-2-yl (E,3R,6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-hydroxy-2,2-dimethylhept-4-enoate C31H48O5
(2R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,7,8,9-octahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid C31H48O5

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