(1R,9S,12S,13R,14S,17R,18E,20S,21R,23S,24R,25S,27R)-17-Ethyl-1,14,20-Trihydroxy-12-{(1E)-1-[(1R,3R,4R)-4-Hydroxy-3-Methoxycyclohexyl]-1-Propen-2-Yl}-23,25-Dimethoxy-13,19,21,27-Tetramethyl-11,28-Dioxa-4-Azatricyclo[22.3.1.0~4,9~]Octacos-18-Ene-2,3,10,16-Tetrone

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Properties Simple | Detailed

Formula C43H69NO13
IUPAC Name (1r,9s,12s,13r,14s,17r,18e,20s,21r,23s,24r,25s,27r)-17-ethyl-1,14,20-trihydroxy-12-{(1e)-1-[(1r,3r,4r)-4-hydroxy-3-methoxycyclohexyl]-1-propen-2-yl}-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.0 4,9 ]octacos-18-ene-2,3,10,16-tetrone
Molecular Mass 808.007 g·mol−1
Heat of Formation -2514.4 ± 16.7 kJ·mol−1
Dipole Moment 5.24 ± 1.08 D
Volume 1011.61 Å 3
Surface Area 706.63 Å 2
HOMO Energy -9.36 ± 0.55 eV
LUMO Energy -0.34 ± eV
Point Group Symmetry C1
Synonyms
  • 18-hydroxyascomycin
  • l-685,818
InChIKey NOQNPBXNHMZMTC-UGTSZWOVSA-N
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