ChemSpider 2D Image | phomopsin A | C36H45ClN6O12

phomopsin A

  • Molecular FormulaC36H45ClN6O12
  • Average mass789.229 Da
  • Monoisotopic mass788.278381 Da
  • ChemSpider ID4943049

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2E)-2-{[(2E)-2-({[(2S)-1-{[(3R,4S,7S,10S,11S)-14-Chlor-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-butendisäure [German] [ACD/IUPAC Name]
(2E)-2-{[(2E)-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(16),12,14-trien-4-yl]carbonyl}-2,5-dihydro-1H-pyrrol-2-yl]carbonyl}amino)-3-methylpent-2-enoyl]amino}but-2-enedioic acid
(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]carbony l}-2,5-dihydro-1H-pyrrol-2-yl]carbonyl}amino)-3-methyl-2-pentenoyl]amino}-2-butenedioic acid [ACD/IUPAC Name]
2-Butenedioic acid, 2-[[(2E)-2-[[[(2S)-1-[[(3R,4S,7S,10S,11S)-14-chloro-3-ethyl-11,15-dihydroxy-3-methyl-10-(methylamino)-7-(1-methylethenyl)-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-1-oxo-2-penten-1-yl]amino]-, (2E)- [ACD/Index Name]
2-butenedioic acid, 2-[[(2E)-2-[[[(2S)-1-[[(3R,4S,7S,10S,11S)-14-chloro-3-ethyl-11,15-dihydroxy-3-methyl-10-(methylamino)-7-(1-methylethenyl)-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-1-oxo-2-penten-1-yl]amino]-, (2E)-
Acide (2E)-2-{[(2E)-2-({[(2S)-1-{[(3R,4S,7S,10S,11S)-14-chloro-3-éthyl-11,15-dihydroxy-7-isopropényl-3-méthyl-10-(méthylamino)-6,9-dioxo-2-oxa-5,8-diazabicyclo[10.3.1]hexadéca-1(16),12,14-trién-4-yl]c arbonyl}-2,5-dihydro-1H-pyrrol-2-yl]carbonyl}amino)-3-méthyl-2-pentenoyl]amino}-2-butènedioïque [French] [ACD/IUPAC Name]
phomopsin A
(E)-2-[[(E)-2-[[(2S)-1-[(3R,4S,7S,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-triene-4-carbonyl]-2,5-dihydropyrrole-2-carbonyl]amino]-3-methylpent-2-enoyl]amino]but-2-enedioic acid
64925-80-0 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 1144.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 176.9±3.0 kJ/mol
Flash Point: 646.1±34.3 °C
Index of Refraction: 1.640
Molar Refractivity: 195.7±0.4 cm3
#H bond acceptors: 18
#H bond donors: 9
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: 0.65
ACD/LogD (pH 5.5): -3.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.95
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 273 Å2
Polarizability: 77.6±0.5 10-24cm3
Surface Tension: 74.6±5.0 dyne/cm
Molar Volume: 542.9±5.0 cm3

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