N-(3A,6B,7B-Trihydroxy-5B-Cholan-24-Oyl)-Taurine

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Properties Simple | Detailed

Formula C26H45NO7S
IUPAC Name 4-[(1z)-9,13-dimethylene-2,3,6-trioxo-14-bicyclo[8.7.0]heptadeca-1(10),15,16-trien-4,7,11-triynyl]-n-(2-sulfonatoethynyl)pent-4-en-2-ynamide
Molecular Mass 515.703 g·mol−1
Heat of Formation -1608.8 ± 16.7 kJ·mol−1
Dipole Moment 1.66 ± 1.08 D
Volume 622.04 Å 3
Surface Area 484.61 Å 2
HOMO Energy -9.91 ± 0.55 eV
LUMO Energy 0.35 ± eV
Point Group Symmetry C1
Synonyms
  • 2-[[(4r)-1-oxo-4-[(3r,5r,6s,7r,8s,9s,10r,13r,14s,17r)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]pentyl]amino]ethanesulfonic acid
InChIKey XSOLDPYUICCHJX-UZUDEGBHSA-N
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