5-[(3S,5S,9R,10S,12R,13R,14R,17R)-12-(3-Carboxy-2-Methylpropyl)-3,8,12,14,17-Pentahydroxy-10,13-Dimethylhexadecahydro-1H-Cyclopenta[A]Phenanthren-17-Yl]-5-Hydroxy-3-Methylhexanoic Acid (Non-Preferred Name)

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Properties Simple | Detailed

Formula C31H12O10
IUPAC Name carbon dioxide; (1e)-25-ethynyl-14,21,26-trimethylene-18,23,27-trioxabicyclo[15.11.0]octacos-1(17)-en-3,7,9,12,15,19-hexayne-2,5,6,11,22-pentone
Molecular Mass 544.421 g·mol−1
Heat of Formation 2435.1 ± 16.7 kJ·mol−1
Dipole Moment 8.33 ± 1.08 D
Volume 615.25 Å 3
Surface Area 514.81 Å 2
HOMO Energy -9.11 ± 0.55 eV
LUMO Energy -2.03 ± eV
Point Group Symmetry C1
InChIKey OTZYYNTXVLTKKL-IOPMRHFESA-N
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