ChemSpider 2D Image | (3R,4R,14R,19S)-22-Chloro-4-{[(2S,3R,4R,5S)-5-(dimethylamino)-3,4-dihydroxy-6,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-23-hydroxy-14-{[(7-methoxy-2-methylene-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-5-yl)ca
rbonyl]oxy}-17-oxo-2,16-dioxapentacyclo[18.2.2.1~9,13~.0~3,10~.0~4,8~]pentacosa-1(22),5,7,9(25),10,12,20,23-octaen-19-aminium | C43H45ClN3O13

(3R,4R,14R,19S)-22-Chloro-4-{[(2S,3R,4R,5S)-5-(dimethylamino)-3,4-dihydroxy-6,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-23-hydroxy-14-{[(7-methoxy-2-methylene-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-5-yl)ca rbonyl]oxy}-17-oxo-2,16-dioxapentacyclo[18.2.2.19,13.03,10.04,8]pentacosa-1(22),5,7,9(25),10,12,20,23-octaen-19-aminium

  • Molecular FormulaC43H45ClN3O13
  • Average mass847.282 Da
  • Monoisotopic mass846.263550 Da
  • ChemSpider ID4451294
  • Charge - Charge

    defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(3R,4R,14R,19S)-22-Chlor-4-{[(2S,3R,4R,5S)-5-(dimethylamino)-3,4-dihydroxy-6,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-23-hydroxy-14-{[(7-methoxy-2-methylen-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-5-yl)carb ;onyl]oxy}-17-oxo-2,16-dioxapentacyclo[18.2.2.19,13.03,10.04,8]pentacosa-1(22),5,7,9(25),10,12,20,23-octaen-19-aminium [German] [ACD/IUPAC Name]
(3R,4R,14R,19S)-22-Chloro-4-{[(2S,3R,4R,5S)-5-(dimethylamino)-3,4-dihydroxy-6,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-23-hydroxy-14-{[(7-methoxy-2-methylene-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-5-yl)ca ;rbonyl]oxy}-17-oxo-2,16-dioxapentacyclo[18.2.2.19,13.03,10.04,8]pentacosa-1(22),5,7,9(25),10,12,20,23-octaen-19-aminium [ACD/IUPAC Name]
(3R,4R,14R,19S)-22-Chloro-4-{[(2S,3R,4R,5S)-5-(diméthylamino)-3,4-dihydroxy-6,6-diméthyltétrahydro-2H-pyran-2-yl]oxy}-23-hydroxy-14-{[(7-méthoxy-2-méthylène-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-5-yl)ca ;rbonyl]oxy}-17-oxo-2,16-dioxapentacyclo[18.2.2.19,13.03,10.04,8]pentacosa-1(22),5,7,9(25),10,12,20,23-octaén-19-aminium [French] [ACD/IUPAC Name]
C-1027 AROMATIZED CHROMOPHORE
ROM

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density:
Boiling Point: 1043.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 159.9±3.0 kJ/mol
Flash Point: 584.8±34.3 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 16
#H bond donors: 6
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: 4.36
ACD/LogD (pH 5.5): 0.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 2.89
ACD/BCF (pH 7.4): 58.89
ACD/KOC (pH 7.4): 379.96
Polar Surface Area: 219 Å2
Polarizability:
Surface Tension:
Molar Volume:

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