Methyl (6S,9R,12S)-10-Hydroxy-9-Isobutyl-6-{[N-(3-Methylbutanoyl)-L-Valyl]Amino}-4,7-Dioxo-11-Oxa-3,8-Diaza-10-Phosphabicyclo[12.3.1]Octadeca-1(18),14,16-Triene-12-Carboxylate 10-Oxide

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Formula C30H47N4O9P
IUPAC Name methyl (6s,9r,10s,12s)-10-hydroxy-9-isobutyl-6-[[(2s)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]-4,7,10-trioxo-11-oxa-3,8-diaza-10λ5-phosphabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-12-carboxylate
Molecular Mass 638.689 g·mol−1
Heat of Formation -2083.0 ± 16.7 kJ·mol−1
Dipole Moment 5.09 ± 1.08 D
Volume 770.72 Å 3
Surface Area 578.07 Å 2
HOMO Energy -9.32 ± 0.55 eV
LUMO Energy -0.14 ± eV
Point Group Symmetry C1
Synonyms
  • (3s,6r,9s)-5-hydroxy-6-isobutyl-9-[[(2s)-2-(isovalerylamino)-3-methyl-butanoyl]amino]-5,8,11-triketo-4-oxa-7,12-diaza-5$l^{5}-phosphabicyclo[12.3.1]octadeca-1(18),14,16-triene-3-carboxylic acid methyl ester
  • (3s,6r,9s)-5-hydroxy-6-isobutyl-9-[[(2s)-3-methyl-2-[(3-methyl-1-oxobutyl)amino]-1-oxobutyl]amino]-5,8,11-trioxo-4-oxa-7,12-diaza-5$l^{5}-phosphabicyclo[12.3.1]octadeca-1(18),14,16-triene-3-carboxylic acid methyl ester
  • methyl (3s,6r,9s)-5-hydroxy-9-[[(2s)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]-6-(2-methylpropyl)-5,8,11-trioxo-4-oxa-7,12-diaza-5$l^{5}-phosphabicyclo[12.3.1]octadeca-1(18),14,16-triene-3-carboxylate
InChIKey BOYAGOIPWLIWCX-IDJLGEMNSA-N
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