(2R)-3-[(2S,5R,6R,8S)-8-{(2R,3E)-4-[(2R,4A'R,5R,6'S,8'R,8A'S)-6'-{(1S,3S)-3-[(2S,3R,6R,11R)-3,11-Dimethyl-1,7-Dioxaspiro[5.5]Undec-2-Yl]-1-Hydroxybutyl}-8'-Hydroxy-7'-Methyleneoctahydro-3H,3'H-Spiro[Furan-2,2'-Pyrano[3,2-B]Pyran]-5-Yl]-3-Buten-2-Yl}-5-Hydroxy-10-Methyl-1,7-Dioxaspiro[5.5]Undec-10-En-2-Yl]-2-Hydroxy-2-Methylpropanoic Acid

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Properties Simple | Detailed

Formula C45H70O13
IUPAC Name (2r)-3-[(2s,6r,8s,11r)-2-[(e,1r)-3-[(2s,2'r,4r,4as,6r,8ar)-2-[(1s,3s)-3-[(2s,3r,6r,11r)-3,11-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-1-hydroxy-butyl]-4-hydroxy-3-methylene-spiro[4a,7,8,8a-tetrahydro-4h-pyrano[3,2-b]pyran-6,5'-tetrahydrofuran]-2'-yl]-1-methyl-allyl]-11-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-hydroxy-2-methyl-propanoic acid
Molecular Mass 819.030 g·mol−1
Heat of Formation -2721.1 ± 16.7 kJ·mol−1
Dipole Moment 0.50 ± 1.08 D
Volume 997.93 Å 3
Surface Area 693.89 Å 2
HOMO Energy -9.46 ± 0.55 eV
LUMO Energy 0.30 ± eV
Point Group Symmetry C1
Synonyms
  • (2r)-3-[(2s,6r,8s,11r)-2-[(e,1r)-3-[(2s,2'r,4r,4as,6r,8ar)-2-[(1s,3s)-3-[(2s,3r,6r,11r)-3,11-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-1-hydroxy-butyl]-4-hydroxy-3-methylene-spiro[4a,7,8,8a-tetrahydro-4h-pyrano[6,5-e]pyran-6,5'-tetrahydrofuran]-2'-yl]-1-methyl-prop-2-enyl]-11-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-hydroxy-2-methyl-propanoic acid
  • (2r)-3-[(2s,6r,8s,11r)-2-[(e,1r)-3-[(2s,2'r,4r,4as,6r,8ar)-2-[(1s,3s)-3-[(2s,3r,6r,11r)-3,11-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-1-hydroxy-butyl]-4-hydroxy-3-methylene-spiro[4a,7,8,8a-tetrahydro-4h-pyrano[6,5-e]pyran-6,5'-tetrahydrofuran]-2'-yl]-1-methyl-prop-2-enyl]-11-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-hydroxy-2-methyl-propionic acid
  • (2r)-3-[(2s,6r,8s,11r)-2-[(e,1r)-3-[(2s,2'r,4r,4as,6r,8ar)-2-[(1s,3s)-3-[(2s,3r,6r,11r)-3,11-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-1-hydroxybutyl]-4-hydroxy-3-methylene-2'-spiro[4a,7,8,8a-tetrahydro-4h-pyrano[6,5-e]pyran-6,5'-tetrahydrofuran]yl]-1-methylprop-2-enyl]-11-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-hydroxy-2-methylpropanoic acid
  • (2r)-3-[(2s,6r,8s,11r)-2-[(e,2r)-4-[(2s,2'r,4r,4as,6r,8ar)-2-[(1s,3s)-3-[(2s,3r,6r,11r)-3,11-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-1-hydroxy-butyl]-4-hydroxy-3-methylidene-spiro[4a,7,8,8a-tetrahydro-4h-pyrano[6,5-e]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-11-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-hydroxy-2-methyl-propanoic acid
  • (2r)-3-[(2s,6r,8s,11r)-2-[(e,2r)-4-[(2s,2'r,4r,4as,6r,8ar)-2-[(1s,3s)-3-[(2s,3r,6r,11r)-3,11-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-1-hydroxybutyl]-4-hydroxy-3-methylidenespiro[4a,7,8,8a-tetrahydro-4h-pyrano[6,5-e]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-11-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-hydroxy-2-methylpropanoic acid
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