(4As,4Br,10Bs,12As)-12A-Methyl-1,3-Dioxo-2-(3-Pyridinylmethyl)-1,2,3,4,4A,4B,5,6,10B,11,12,12A-Dodecahydronaphtho[2,1-F]Isoquinolin-8-Yl Sulfamate

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Properties Simple | Detailed

Formula C24H27N3O5S
IUPAC Name [(4as,4br,10bs,12as)-12a-methyl-1,3-dioxo-2-(3-pyridylmethyl)-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinolin-8-yl] sulfamate
Molecular Mass 469.553 g·mol−1
Heat of Formation -745.6 ± 16.7 kJ·mol−1
Dipole Moment 6.07 ± 1.08 D
Volume 528.38 Å 3
Surface Area 430.1 Å 2
HOMO Energy -9.35 ± 0.55 eV
LUMO Energy -0.71 ± eV
Point Group Symmetry C1
Synonyms
  • [(4as,4br,10bs,12as)-12a-methyl-1,3-dioxo-2-(3-pyridylmethyl)-4,4a,4b,5,6,10b,11,12-octahydronaphtho[6,5-f]isoquinolin-8-yl] sulfamate
  • sulfamic acid [(4as,4br,10bs,12as)-1,3-diketo-12a-methyl-2-(3-pyridylmethyl)-4,4a,4b,5,6,10b,11,12-octahydronaphtho[6,5-f]isoquinolin-8-yl] ester
  • sulfamic acid [(4as,4br,10bs,12as)-12a-methyl-1,3-dioxo-2-(3-pyridylmethyl)-4,4a,4b,5,6,10b,11,12-octahydronaphtho[6,5-f]isoquinolin-8-yl] ester
InChIKey LSJKARAMQNGZDF-YOEKFXIASA-N
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