(3α)-3-Acetoxyurs-12-En-24-Oic Acid

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Properties Simple | Detailed

Formula C32H50O4
IUPAC Name (3r,4r,4ar,6ar,6bs,8ar,11r,12s,12ar,14ar,14br)-3-acetoxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1h-picene-4-carboxylic acid
Molecular Mass 498.737 g·mol−1
Heat of Formation -1075.8 ± 16.7 kJ·mol−1
Dipole Moment 4.24 ± 1.08 D
Volume 638.54 Å 3
Surface Area 456.06 Å 2
HOMO Energy -8.99 ± 0.55 eV
LUMO Energy 0.98 ± eV
Point Group Symmetry C1
Synonyms
  • (3r,4r,4ar,6ar,6bs,8ar,11r,12s,12ar,14ar,14br)-3-acetoxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1h-picene-4-carboxylic acid
  • (3r,4r,4ar,6ar,6bs,8ar,11r,12s,12ar,14ar,14br)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1h-picene-4-carboxylic acid
InChIKey YJBVHJIKNLBFDX-MQURJEHKSA-N
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