2-{Nitroso[(3α,5Beta,7α,8Xi,9Xi,12α,14Xi)-3,7,12-Trihydroxy-24-Oxocholan-24-Yl]Amino}Ethanesulfonic Acid

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Formula C26H46N2O8S
IUPAC Name (4r)-n-nitroso-n-(2-sulfoethyl)-4-[(3r,5s,7r,8s,9r,10s,12s,13r,14r,17r)-3,7,12-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]pentanamide
Molecular Mass 546.717 g·mol−1
Heat of Formation -1520.1 ± 16.7 kJ·mol−1
Dipole Moment 3.69 ± 1.08 D
Volume 635.44 Å 3
Surface Area 482.62 Å 2
HOMO Energy -9.92 ± 0.55 eV
LUMO Energy 2.36 ± eV
Point Group Symmetry C1
InChIKey RGGOJLKORFRSHP-ZSJLBNHVSA-N
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