ChemSpider 2D Image | 1-[(2S)-2-Hydroxypropanoyl]-L-prolyl-N-{(6S,9S,11S,15S,16R,19S,20R,22aS,30aS)-16-[(2S)-2-butanyl]-15-hydroxy-6-isobutyl-11-isopropyl-26-methoxy-9,20-dimethyl-5,8,10,13,18,22,30-heptaoxo-2,3,6,7,8,9,10 ,11,13,14,15,16,17,18,19,20,22,22a,23,28,30,30a-docosahydro-1H,5H-pyrrolo[2',1':6,7][1,15,4,7,10,20]dioxatetraazacyclotricosino[4,3-b]isoquinolin-19-yl}-N~2~-methyl-D-leucinamide | C57H87N7O15

1-[(2S)-2-Hydroxypropanoyl]-L-prolyl-N-{(6S,9S,11S,15S,16R,19S,20R,22aS,30aS)-16-[(2S)-2-butanyl]-15-hydroxy-6-isobutyl-11-isopropyl-26-methoxy-9,20-dimethyl-5,8,10,13,18,22,30-heptaoxo-2,3,6,7,8,9,10 ,11,13,14,15,16,17,18,19,20,22,22a,23,28,30,30a-docosahydro-1H,5H-pyrrolo[2',1':6,7][1,15,4,7,10,20]dioxatetraazacyclotricosino[4,3-b]isoquinolin-19-yl}-N2-methyl-D-leucinamide

  • Molecular FormulaC57H87N7O15
  • Average mass1110.339 Da
  • Monoisotopic mass1109.625977 Da
  • ChemSpider ID9215632

  • defined stereocentres - 13 of 13 defined stereocentres

More details:

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

1-[(2S)-2-Hydroxypropanoyl]-L-prolyl-N-{(6S,9S,11S,15S,16R,19S,20R,22aS,30aS)-16-[(2S)-2-butanyl]-15-hydroxy-6-isobutyl-11-isopropyl-26-methoxy-9,20-dimethyl-5,8,10,13,18,22,30-heptaoxo-2,3,6,7,8,9,10 ;,11,13,14,15,16,17,18,19,20,22,22a,23,28,30,30a-docosahydro-1H,5H-pyrrolo[2',1':6,7][1,15,4,7,10,20]dioxatetraazacyclotricosino[4,3-b]isochinolin-19-yl}-N2-methyl-D-leucinamid [German] [ACD/IUPAC Name]
1-[(2S)-2-Hydroxypropanoyl]-L-prolyl-N-{(6S,9S,11S,15S,16R,19S,20R,22aS,30aS)-16-[(2S)-2-butanyl]-15-hydroxy-6-isobutyl-11-isopropyl-26-méthoxy-9,20-diméthyl-5,8,10,13,18,22,30-heptaoxo-2,3,6,7,8,9,10 ;,11,13,14,15,16,17,18,19,20,22,22a,23,28,30,30a-docosahydro-1H,5H-pyrrolo[2',1':6,7][1,15,4,7,10,20]dioxatétraazacyclotricosino[4,3-b]isoquinoléin-19-yl}-N2-méthyl-D-leucinamide [French] [ACD/IUPAC Name]
1-[(2S)-2-Hydroxypropanoyl]-L-prolyl-N-{(6S,9S,11S,15S,16R,19S,20R,22aS,30aS)-16-[(2S)-2-butanyl]-15-hydroxy-6-isobutyl-11-isopropyl-26-methoxy-9,20-dimethyl-5,8,10,13,18,22,30-heptaoxo-2,3,6,7,8,9,10 ;,11,13,14,15,16,17,18,19,20,22,22a,23,28,30,30a-docosahydro-1H,5H-pyrrolo[2',1':6,7][1,15,4,7,10,20]dioxatetraazacyclotricosino[4,3-b]isoquinolin-19-yl}-N2-methyl-D-leucinamide [ACD/IUPAC Name]
D-Leucinamide, 1-[(2S)-2-hydroxy-1-oxopropyl]-L-prolyl-N-[(6S,9S,11S,15S,16R,19S,20R,22aS,30aS)-2,3,6,7,8,9,10,11,13,14,15,16,17,18,19,20,22,22a,23,28,30,30a-docosahydro-15-hydroxy-26-methoxy-9,20-dim ;ethyl-11-(1-methylethyl)-16-[(1S)-1-methylpropyl]-6-(2-methylpropyl)-5,8,10,13,18,22,30-heptaoxo-1H,5H-pyrrolo[2',1':6,7][1,15,4,7,10,20]dioxatetraazacyclotricosino[4,3-b]isoquinolin-19-yl]-N2-methy l- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1290.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 202.5±3.0 kJ/mol
Flash Point: 734.1±34.3 °C
Index of Refraction: 1.580
Molar Refractivity: 290.3±0.4 cm3
#H bond acceptors: 22
#H bond donors: 5
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: -0.19
ACD/LogD (pH 5.5): 1.06
ACD/BCF (pH 5.5): 3.74
ACD/KOC (pH 5.5): 89.42
ACD/LogD (pH 7.4): 1.06
ACD/BCF (pH 7.4): 3.74
ACD/KOC (pH 7.4): 89.40
Polar Surface Area: 288 Å2
Polarizability: 115.1±0.5 10-24cm3
Surface Tension: 60.2±5.0 dyne/cm
Molar Volume: 872.3±5.0 cm3

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