Methyl (22α)-22,23-Dihydroxy-3-Oxours-12-En-30-Oate

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Properties Simple | Detailed

Formula C31H48O5
IUPAC Name (1r,2r,4s,4ar,6ar,6as,6br,8ar,9r,12ar,14bs)-2-methoxycarbonyl-1,4a,6a,6b,9,12a-hexamethyl-9-(oxidomethyl)-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicen-4-olate
Molecular Mass 500.710 g·mol−1
Heat of Formation -1171.0 ± 16.7 kJ·mol−1
Dipole Moment 2.89 ± 1.08 D
Volume 627.11 Å 3
Surface Area 449.97 Å 2
HOMO Energy -9.31 ± 0.55 eV
LUMO Energy 3.71 ± eV
Point Group Symmetry C1
Synonyms
  • (1r,2r,4s,4ar,6ar,6as,6br,8ar,9r,12ar,14bs)-4-hydroxy-10-keto-1,4a,6a,6b,9,12a-hexamethyl-9-methylol-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-2-carboxylic acid methyl ester
  • (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-carboxylic acid methyl ester
  • 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
  • methyl 3-oxo-22,23-dihydroxyurs-12-en-30-oic acid
  • regelinol
  • urs-12-en-30-oic acid, 22,23-dihydroxy-3-oxo-, methyl ester, (4alpha,22alpha)-
CAS Number(s)
  • 109974-22-3
InChIKey SRYDLKHOJXZMCJ-FLUPYHDASA-N
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