(1S,3R,4S)-3-{[(2E,4E,6E,8E,10Z,12S,13R,14S,17R,18S,19R,20E)-19-(Carbamoyloxy)-11,18-Dichloro-13,14,17-Trihydroxy-6,12-Dimethyl-15-Oxo-2,4,6,8,10,20-Tricosahexaenoyl]Oxy}-4-Hydroxycyclohexanecarboxylic Acid

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Formula C33H45Cl2NO11
IUPAC Name (1s,3r,4s)-3-[(2e,4e,6e,8e,10z,12s,13r,14s,17r,18s,19r,20e)-19-carbamoyloxy-11,18-dichloro-13,14,17-trihydroxy-6,12-dimethyl-15-oxo-tricosa-2,4,6,8,10,20-hexaenoyl]oxy-4-hydroxy-cyclohexanecarboxylic acid
Molecular Mass 702.616 g·mol−1
Heat of Formation -2056.7 ± 16.7 kJ·mol−1
Dipole Moment 3.20 ± 1.08 D
Volume 831.1 Å 3
Surface Area 713.13 Å 2
HOMO Energy -8.82 ± 0.55 eV
LUMO Energy 1.71 ± eV
Point Group Symmetry C1
Synonyms
  • (1s,3r,4s)-3-[(2e,4e,6e,8e,10z,12s,13r,14s,17r,18s,19r,20e)-19-aminocarbonyloxy-11,18-dichloro-13,14,17-trihydroxy-6,12-dimethyl-15-oxo-tricosa-2,4,6,8,10,20-hexaenoyl]oxy-4-hydroxy-cyclohexane-1-carboxylic acid
  • (1s,3r,4s)-3-[(2e,4e,6e,8e,10z,12s,13r,14s,17r,18s,19r,20e)-19-carbamoyloxy-11,18-dichloro-13,14,17-trihydroxy-15-keto-6,12-dimethyl-tricosa-2,4,6,8,10,20-hexaenoyl]oxy-4-hydroxy-cyclohexane-1-carboxylic acid
  • (1s,3r,4s)-3-[(2e,4e,6e,8e,10z,12s,13r,14s,17r,18s,19r,20e)-19-carbamoyloxy-11,18-dichloro-13,14,17-trihydroxy-6,12-dimethyl-1,15-dioxotricosa-2,4,6,8,10,20-hexaenoxy]-4-hydroxy-1-cyclohexanecarboxylic acid
  • (1s,3r,4s)-3-[(2e,4e,6e,8e,10z,12s,13r,14s,17r,18s,19r,20e)-19-carbamoyloxy-11,18-dichloro-13,14,17-trihydroxy-6,12-dimethyl-15-oxo-tricosa-2,4,6,8,10,20-hexaenoyl]oxy-4-hydroxy-cyclohexane-1-carboxylic acid
  • (1s,3r,4s)-3-[(2e,4e,6e,8e,10z,12s,13r,14s,17r,18s,19r,20e)-19-carbamoyloxy-11,18-dichloro-13,14,17-trihydroxy-6,12-dimethyl-15-oxotricosa-2,4,6,8,10,20-hexaenoyl]oxy-4-hydroxycyclohexane-1-carboxylic acid
  • enacyloxin iia
InChIKey IWBADCVFZDCUTN-OCXJTLLTSA-N
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