ChemSpider 2D Image | (3S,4R)-N~2~-[(2S,3S)-3-Amino-2-{[(2Z)-2-({N-[(4Z,6E)-2,3-dihydroxy-2,6,8-trimethyl-4,6-decadienoyl]glycyl}amino)-2-butenoyl]amino}butanoyl]-N~1~-[(3R,4R,7R,13S,16S,19R,24S,25aS)-24-chloro-19-[(R)-{4- [(6-deoxy-alpha-L-mannopyranosyl)oxy]phenyl}(methoxy)methyl]-16-[(1R)-1-hydroxyethyl]-3-isopropyl-7-(methoxymethyl)-13,15-dimethyl-1,5,8,11,14,17,20-heptaoxotetracosahydropyrido[2,1-c][1,4,7,10,13,16, 19]oxahexaazacyclodocosin-4-yl]-3,4-dimethyl | C72H112ClN13O24

(3S,4R)-N2-[(2S,3S)-3-Amino-2-{[(2Z)-2-({N-[(4Z,6E)-2,3-dihydroxy-2,6,8-trimethyl-4,6-decadienoyl]glycyl}amino)-2-butenoyl]amino}butanoyl]-N1-[(3R,4R,7R,13S,16S,19R,24S,25aS)-24-chloro-19-[(R)-{4- [(6-deoxy-α-L-mannopyranosyl)oxy]phenyl}(methoxy)methyl]-16-[(1R)-1-hydroxyethyl]-3-isopropyl-7-(methoxymethyl)-13,15-dimethyl-1,5,8,11,14,17,20-heptaoxotetracosahydropyrido[2,1-c][1,4,7,10,13,16, 19]oxahexaazacyclodocosin-4-yl]-3,4-dimethyl

  • Molecular FormulaC72H112ClN13O24
  • Average mass1579.185 Da
  • Monoisotopic mass1577.763184 Da
  • ChemSpider ID26393785

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 20 of 23 defined stereocentres

More details:

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

(3S,4R)-N2-[(2S,3S)-3-Amino-2-{[(2Z)-2-({N-[(4Z,6E)-2,3-dihydroxy-2,6,8-trimethyl-4,6-decadienoyl]glycyl}amino)-2-butenoyl]amino}butanoyl]-N1-[(3R,4R,7R,13S,16S,19R,24S,25aS)-24-chlor-19-[(R)-{4-[
 (6-desoxy-α-L-mannopyranosyl)oxy]phenyl}(methoxy)methyl]-16-[(1R)-1-hydroxyethyl]-3-isopropyl-7-(methoxymethyl)-13,15-dimethyl-1,5,8,11,14,17,20-heptaoxotetracosahydropyrido[2,1-c][1,4,7,10,13,16, 19]oxahexaazacyclodocosin-4-yl]-3,4-dimethyl [German] [ACD/IUPAC Name]
(3S,4R)-N2-[(2S,3S)-3-Amino-2-{[(2Z)-2-({N-[(4Z,6E)-2,3-dihydroxy-2,6,8-trimethyl-4,6-decadienoyl]glycyl}amino)-2-butenoyl]amino}butanoyl]-N1-[(3R,4R,7R,13S,16S,19R,24S,25aS)-24-chloro-19-[(R)-{4-
 [(6-deoxy-α-L-mannopyranosyl)oxy]phenyl}(methoxy)methyl]-16-[(1R)-1-hydroxyethyl]-3-isopropyl-7-(methoxymethyl)-13,15-dimethyl-1,5,8,11,14,17,20-heptaoxotetracosahydropyrido[2,1-c][1,4,7,10,13,16, 19]oxahexaazacyclodocosin-4-yl]-3,4-dimethyl [ACD/IUPAC Name]
(3S,4R)-N2-[(2S,3S)-3-Amino-2-{[(2Z)-2-({N-[(4Z,6E)-2,3-dihydroxy-2,6,8-triméthyl-4,6-decadienoyl]glycyl}amino)-2-butenoyl]amino}butanoyl]-N1-[(3R,4R,7R,13S,16S,19R,24S,25aS)-24-chloro-19-[(R)-{4-
 [(6-désoxy-α-L-mannopyranosyl)oxy]phényl}(méthoxy)méthyl]-16-[(1R)-1-hydroxyéthyl]-3-isopropyl-7-(méthoxyméthyl)-13,15-diméthyl-1,5,8,11,14,17,20-heptaoxotétracosahydropyrido[2,1-c][1,4,7,10,13,16 ,19]oxahexaazacyclodocosin-4-yl]-3,4-diméthy [French] [ACD/IUPAC Name]
L-Glutamamide, N2-[(2S,3S)-3-amino-2-[[(2Z)-2-[[2-[[(4Z,6E)-2,3-dihydroxy-2,6,8-trimethyl-1-oxo-4,6-decadien-1-yl]amino]acetyl]amino]-1-oxo-2-buten-1-yl]amino]-1-oxobutyl]-N1-[(3R,4R,7R,13S,16S,19 R,24S,25aS)-24-chloro-19-[(R)-[4-[(6-deoxy-α-L-mannopyranosyl)oxy]phenyl]methoxymethyl]tetracosahydro-16-[(1R)-1-hydroxyethyl]-7-(methoxymethyl)-13,15-dimethyl-3-(1-methylethyl)-1,5,8,11,14,17,20- heptaoxopyrido[2,1-c][1,4,7,10,13,16,19]oxah [ACD/Index Name]
mirabamide E

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1746.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 292.5±3.0 kJ/mol
Flash Point: 1010.1±34.3 °C
Index of Refraction: 1.605
Molar Refractivity: 397.2±0.4 cm3
#H bond acceptors: 37
#H bond donors: 19
#Freely Rotating Bonds: 28
#Rule of 5 Violations: 3
ACD/LogP: -1.44
ACD/LogD (pH 5.5): -4.68
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 556 Å2
Polarizability: 157.4±0.5 10-24cm3
Surface Tension: 70.5±5.0 dyne/cm
Molar Volume: 1152.4±5.0 cm3

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