N-[(3α,5Beta,7Beta,8Xi,9Xi,14Xi)-3,7-Dihydroxy-24-Oxocholan-24-Yl]-N-Methylglycyl-N-Methylglycine

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Formula C30H50N2O6
IUPAC Name 2-[[2-[[(4r)-4-[(3r,5s,7s,8s,9r,10s,13r,14r,17r)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]pentanoyl]-methyl-amino]acetyl]-methyl-amino]acetic acid
Molecular Mass 534.728 g·mol−1
Heat of Formation -1447.0 ± 16.7 kJ·mol−1
Dipole Moment 5.52 ± 1.08 D
Volume 667.43 Å 3
Surface Area 455.98 Å 2
HOMO Energy -9.31 ± 0.55 eV
LUMO Energy 0.39 ± eV
Point Group Symmetry C1
InChIKey NYZUPUYHLQFXIW-KPRLYEGHSA-N
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