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

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Properties Simple | Detailed

Formula C27H45NO5
IUPAC Name 2-[[(4r)-4-[(3r,5s,7r,8r,9s,10s,13r,14s,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]acetic acid
Molecular Mass 463.650 g·mol−1
Heat of Formation -1242.6 ± 16.7 kJ·mol−1
Dipole Moment 2.58 ± 1.08 D
Volume 591.87 Å 3
Surface Area 458.13 Å 2
HOMO Energy -9.62 ± 0.55 eV
LUMO Energy 3.78 ± eV
Point Group Symmetry C1
Synonyms
  • 2-[[(4r)-4-[(3r,5s,7r,8r,9s,10s,13r,14s,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]-1-oxopentyl]-methylamino]acetic acid
  • 2-[[(4r)-4-[(3r,5s,7r,8r,9s,10s,13r,14s,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]acetic acid
  • 2-[[(4r)-4-[(3r,5s,7r,8r,9s,10s,13r,14s,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]ethanoic acid
InChIKey YZYBIGOLMMAZFK-USDKYCQXSA-N
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