2-({(Z)-[5-Hydroxy-6-Oxo-2-(Sulfooxy)-3-{(E)-[(2S,4As,8As)-2,5,5,8A-Tetramethyloctahydro-1(2H)-Naphthalenylidene]Methyl}-2,4-Cyclohexadien-1-Ylidene]Methyl}Amino)Ethanesulfonic Acid

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Properties Simple | Detailed

Formula C24H35NO9S2
IUPAC Name 2-[[(z)-[3-[(e)-[(2s,4as,8as)-2,5,5,8a-tetramethyldecalin-1-ylidene]methyl]-5-hydroxy-6-oxo-2-sulfooxy-cyclohexa-2,4-dien-1-ylidene]methyl]amino]ethanesulfonic acid
Molecular Mass 545.666 g·mol−1
Heat of Formation -1622.8 ± 16.7 kJ·mol−1
Dipole Moment 3.54 ± 1.08 D
Volume 613.05 Å 3
Surface Area 471.95 Å 2
HOMO Energy -8.31 ± 0.55 eV
LUMO Energy -1.15 ± eV
Point Group Symmetry C1
Synonyms
  • 2-[[(z)-[3-[(e)-[(2s,4as,8as)-2,5,5,8a-tetramethyl-1-decalinylidene]methyl]-5-hydroxy-6-oxo-2-sulfooxy-1-cyclohexa-2,4-dienylidene]methyl]amino]ethanesulfonic acid
  • 2-[[(z)-[3-[(e)-[(2s,4as,8as)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2h-naphthalen-1-ylidene]methyl]-5-hydroxy-6-oxo-2-sulfooxy-1-cyclohexa-2,4-dienylidene]methyl]amino]ethanesulfonic acid
  • 2-[[(z)-[3-[(e)-[(2s,4as,8as)-2,5,5,8a-tetramethyldecalin-1-ylidene]methyl]-5-hydroxy-6-keto-2-sulfoxy-1-cyclohexa-2,4-dienylidene]methyl]amino]ethanesulfonic acid
  • 2-[[(z)-[3-[(e)-[(2s,4as,8as)-2,5,5,8a-tetramethyldecalin-1-ylidene]methyl]-5-hydroxy-6-oxo-2-sulfooxy-1-cyclohexa-2,4-dienylidene]methyl]amino]ethanesulfonic acid
InChIKey BEZGVHNHZGEATF-MMBKXKRISA-N
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