(2E)-2-{[(2E)-2-({[(2S)-1-{[(3R,4S,7S,10S,11S)-14-Chloro-3-Ethyl-11,15-Dihydroxy-7-Isopropenyl-3-Methyl-10-(Methylamino)-6,9-Dioxo-2-Oxa-5,8-Diazabicyclo[10.3.1]Hexadeca-1(16),12,14-Trien-4-Yl]Carbonyl}-2,5-Dihydro-1H-Pyrrol-2-Yl]Carbonyl}Amino)-3-Methyl-2-Pentenoyl]Amino}-2-Butenedioic Acid

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Properties Simple | Detailed

Formula C36H45ClN6O12
IUPAC Name (e)-2-[[(e)-2-[[(2s)-1-[(3r,4s,7s,10s,11s)-14-chloro-3-ethyl-11,15-dihydroxy-7-isopropenyl-3-methyl-10-(methylamino)-6,9-dioxo-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene-4-carbonyl]-2,5-dihydropyrrole-2-carbonyl]amino]-3-methyl-pent-2-enoyl]amino]but-2-enedioic acid
Molecular Mass 789.229 g·mol−1
Heat of Formation -1913.8 ± 16.7 kJ·mol−1
Dipole Moment 7.64 ± 1.08 D
Volume 887.29 Å 3
Surface Area 609.28 Å 2
HOMO Energy -8.42 ± 0.55 eV
LUMO Energy -0.77 ± eV
Point Group Symmetry C1
Synonyms
  • (e)-2-[[(e)-2-[[(2s)-1-[(3r,4s,7s,10s,11s)-14-chloro-3-ethyl-11,15-dihydroxy-3-methyl-10-methylamino-6,9-dioxo-7-prop-1-en-2-yl2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene-4-carbonyl]2,5-dihydropyrrole-2-carbonyl]amino]-3-methylpent-2-enoyl]amino]but-2-enedioic acid
  • (e)-2-[[(e)-2-[[(2s)-1-[(3r,4s,7s,10s,11s)-14-chloro-3-ethyl-11,15-dihydroxy-7-isopropenyl-3-methyl-10-methylamino-6,9-dioxo-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene-4-carbonyl]2,5-dihydropyrrole-2-carbonyl]amino]-3-methyl-pent-2-enoyl]amino]but-2-enedioic acid
  • (e)-2-[[(e)-2-[[(2s)-1-[(3r,4s,7s,10s,11s)-14-chloro-3-ethyl-11,15-dihydroxy-7-isopropenyl-6,9-diketo-3-methyl-10-methylamino-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene-4-carbonyl]3-pyrroline-2-carbonyl]amino]-3-methyl-pent-2-enoyl]amino]but-2-enedioic acid
  • (e)-2-[[(e)-2-[[(2s)-1-[[(3r,4s,7s,10s,11s)-14-chloro-3-ethyl-11,15-dihydroxy-3-methyl-10-methylamino-6,9-dioxo-7-prop-1-en-2-yl-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-4-yl]carbonyl]-2,5-dihydropyrrol-2-yl]carbonylamino]-3-methyl-pent-2-enoyl]amino]but-2-enedioic acid
  • (e)-2-[[(e)-2-[[[(2s)-1-[[(3r,4s,7s,10s,11s)-14-chloro-3-ethyl-11,15-dihydroxy-7-isopropenyl-3-methyl-10-methylamino-6,9-dioxo-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-4-yl]-oxomethyl]-2,5-dihydropyrrol-2-yl]-oxomethyl]amino]-3-methyl-1-oxopent-2-enyl]amino]but-2-enedioic acid
  • phomopsin a
InChIKey FAFRRYBYQKPKSY-AJSRVUJESA-N
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