(1S,3S,4R,7R,9R,11R,13S,14S,15S)-4,11,13,14-Tetrahydroxy-7-[(2Z,4S)-4-(Hydroxymethyl)-2-Hexen-2-Yl]-3,9,15-Trimethoxy-12,12-Dimethyl-6,17-Dioxabicyclo[11.3.1]Heptadecan-5-One

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Properties Simple | Detailed

Formula C27H40O11
IUPAC Name methanone; (1r,3s,4r,7r,9r,11r,13s,14s,15s)-4,11,13,14-tetrahydroxy-3,9,15-trimethoxy-12,12-dimethyl-7-(1-methylenepenta-2,4-diynyl)-6,17-dioxabicyclo[11.3.1]heptadecan-5-one
Molecular Mass 540.600 g·mol−1
Heat of Formation -2218.4 ± 16.7 kJ·mol−1
Dipole Moment 4.57 ± 1.08 D
Volume 681.73 Å 3
Surface Area 488.27 Å 2
HOMO Energy -9.77 ± 0.55 eV
LUMO Energy 0.51 ± eV
Point Group Symmetry C1
Synonyms
  • (1s,3r,5r,7r,10r,11s,13s,15s,16s)-1,3,10,16-tetrahydroxy-5,11,15-trimethoxy-2,2-dimethyl-7-[(z,3s)-1-methyl-3-methylol-pent-1-enyl]-8,17-dioxabicyclo[11.3.1]heptadecan-9-one
  • (1s,3r,5r,7r,10r,11s,13s,15s,16s)-1,3,10,16-tetrahydroxy-7-[(z,3s)-3-(hydroxymethyl)-1-methyl-pent-1-enyl]-5,11,15-trimethoxy-2,2-dimethyl-8,17-dioxabicyclo[11.3.1]heptadecan-9-one
  • (1s,3r,5r,7r,10r,11s,13s,15s,16s)-1,3,10,16-tetrahydroxy-7-[(z,3s)-3-(hydroxymethyl)-1-methylpent-1-enyl]-5,11,15-trimethoxy-2,2-dimethyl-8,17-dioxabicyclo[11.3.1]heptadecan-9-one
  • (1s,3r,5r,7r,10r,11s,13s,15s,16s)-1,3,10,16-tetrahydroxy-7-[(z,4s)-4-(hydroxymethyl)hex-2-en-2-yl]-5,11,15-trimethoxy-2,2-dimethyl-8,17-dioxabicyclo[11.3.1]heptadecan-9-one
  • peloruside a
  • rta-301
InChIKey NETARJWZTMGMRM-JRTPPQMASA-N
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