2-{[(5β,7Alpha,8Xi,9Xi,12Alpha,14Xi)-7,12-Dihydroxy-24-Oxocholan-24-Yl]Amino}Ethanesulfonic Acid

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Formula C26H45NO6S
IUPAC Name 2-[[(4r)-4-[(5s,7r,8s,9r,10s,12s,13r,14r,17r)-7,12-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]amino]ethanesulfonic acid
Molecular Mass 499.704 g·mol−1
Heat of Formation -1431.9 ± 16.7 kJ·mol−1
Dipole Moment 4.79 ± 1.08 D
Volume 609.13 Å 3
Surface Area 476.74 Å 2
HOMO Energy -9.76 ± 0.55 eV
LUMO Energy 0.47 ± eV
Point Group Symmetry C1
InChIKey BMWSFHZBPQDIQC-VJPLLQSKSA-N
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