(1R,4S,5S,12R,15S,16S)-2,13-Dioxo-16-(2-Phenylacetoxy)-8-Oxa-22,23-Dithia-3,14-Diazahexacyclo[10.9.2.0~1,14~.0~3,12~.0~4,10~.0~15,20~]Tricosa-6,9,17,19-Tetraen-5-Yl (2R)-Hydroxy(Phenyl)Acetate

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Formula C34H28N2O8S2
IUPAC Name (1r,4s,5s,12r,15s,16s)-2,13-dioxo-16-(2-phenylacetoxy)-8-oxa-22,23-dithia-3,14-diazahexacyclo[10.9.2.0 1,14 .0 3,12 .0 4,10 .0 15,20 ]tricosa-6,9,17,19-tetraen-5-yl (2r)-hydroxy(phenyl)acetate
Molecular Mass 656.725 g·mol−1
Heat of Formation -814.2 ± 16.7 kJ·mol−1
Dipole Moment 3.85 ± 1.08 D
Volume 695.58 Å 3
Surface Area 478.51 Å 2
HOMO Energy -8.71 ± 0.55 eV
LUMO Energy -1.48 ± eV
Point Group Symmetry C1
Synonyms
  • benzeneacetic acid, alpha-hydroxy-, 5,5a,12,12a-tetrahydro-7,14-dioxo-12-((phenylacetyl)oxy)-8h,15h-7a,14a-epidithio-7h,14h-oxepino(3'',4'':4',5')pyrrolo(1',2':4,5)pyrazino(1,2-a)indol-5-yl ester, (5s-(5alpha(s*),5aalpha,7abeta,12alpha,12aalpha,14abeta))-
  • emethallicin a
CAS Number(s)
  • 125187-56-6
InChIKey JJGPWGDUIHLXRM-TYQBLOPUSA-N
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