(2β,3β)-2,23-Dihydroxy-30-Methoxy-30-Oxo-3-(β-D-Xylopyranosyloxy)Olean-12-En-28-Oic Acid

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Properties Simple | Detailed

Formula C36H46O11
IUPAC Name (1r,2r,4ar,4bs,6ar,10as,12ar)-1,4a,4b-trimethyl-9-methylene-1-(2-oxoethyl)-2-[1-[(3,4,5-trioxopyran-2-id-2-yl)oxymethyl]vinyl]-2,3,4,5,6,7,8,10a,12,12a-decahydrochrysene-7,8-diide-6a-carboxylate; methanone
Molecular Mass 654.744 g·mol−1
Heat of Formation -2246.1 ± 16.7 kJ·mol−1
Dipole Moment 4.38 ± 1.08 D
Volume 791.38 Å 3
Surface Area 567.73 Å 2
HOMO Energy -9.18 ± 0.55 eV
LUMO Energy 1.10 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,4ar,6ar,6as,6br,8ar,9r,10r,11s,12ar,14bs)-11-hydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-10-[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
  • (2s,4ar,6ar,6as,6br,8ar,9r,10r,11s,12ar,14bs)-11-hydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-10-[(2s,3r,4s,5r)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
  • (2s,4ar,6ar,6as,6br,8ar,9r,10r,11s,12ar,14bs)-11-hydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-10-[[(2s,3r,4s,5r)-3,4,5-trihydroxy-2-tetrahydropyranyl]oxy]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
  • (2s,4ar,6ar,6as,6br,8ar,9r,10r,11s,12ar,14bs)-2-carbomethoxy-11-hydroxy-2,6a,6b,9,12a-pentamethyl-9-methylol-10-[(2s,3r,4s,5r)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
  • phytolaccoside b
CAS Number(s)
  • 60820-94-2
InChIKey SFZVDNKTWPZIJG-ACNZYQHGSA-N
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