ChemSpider 2D Image | (4Z,6R,7R,8S,10E,12E,14S,15S,16R)-6,22-Dihydroxy-16-methoxy-5,7-dimethyl-18-oxo-25-oxa-19-azatetracyclo[12.9.2.0~15,19~.0~20,24~]pentacosa-1(24),4,10,12,20,22-hexaen-8-yl N-isobutyryl-D-alaninate | C33H44N2O8

(4Z,6R,7R,8S,10E,12E,14S,15S,16R)-6,22-Dihydroxy-16-methoxy-5,7-dimethyl-18-oxo-25-oxa-19-azatetracyclo[12.9.2.015,19.020,24]pentacosa-1(24),4,10,12,20,22-hexaen-8-yl N-isobutyryl-D-alaninate

  • Molecular FormulaC33H44N2O8
  • Average mass596.711 Da
  • Monoisotopic mass596.309753 Da
  • ChemSpider ID44210864

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(4Z,6R,7R,8S,10E,12E,14S,15S,16R)-6,22-Dihydroxy-16-methoxy-5,7-dimethyl-18-oxo-25-oxa-19-azatetracyclo[12.9.2.015,19.020,24]pentacosa-1(24),4,10,12,20,22-hexaen-8-yl N-isobutyryl-D-alaninate [ACD/IUPAC Name]
(4Z,6R,7R,8S,10E,12E,14S,15S,16R)-6,22-Dihydroxy-16-methoxy-5,7-dimethyl-18-oxo-25-oxa-19-azatetracyclo[12.9.2.015,19.020,24]pentacosa-1(24),4,10,12,20,22-hexaen-8-yl-N-isobutyryl-D-alaninat [German] [ACD/IUPAC Name]
D-Alanine, N-(2-methyl-1-oxopropyl)-, (3R,3aS,4S,13Z,15R,16R,17S,19E,21E)-2,3,3a,4-tetrahydro-8,15-dihydroxy-3-methoxy-14,16-dimethyl-1-oxo-4,6-[1,3,9]dodecatrieno-1H-pyrrolo[2,1-c][1,4]benzoxazin-17- yl ester [ACD/Index Name]
N-Isobutyryl-D-alaninate de (4Z,6R,7R,8S,10E,12E,14S,15S,16R)-6,22-dihydroxy-16-méthoxy-5,7-diméthyl-18-oxo-25-oxa-19-azatétracyclo[12.9.2.015,19.020,24]pentacosa-1(24),4,10,12,20,22-hexaén-8-yle [French] [ACD/IUPAC 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: 807.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 123.1±3.0 kJ/mol
Flash Point: 442.3±34.3 °C
Index of Refraction: 1.597
Molar Refractivity: 161.1±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 3.05
ACD/LogD (pH 5.5): 3.45
ACD/BCF (pH 5.5): 247.62
ACD/KOC (pH 5.5): 1799.19
ACD/LogD (pH 7.4): 3.45
ACD/BCF (pH 7.4): 246.67
ACD/KOC (pH 7.4): 1792.25
Polar Surface Area: 135 Å2
Polarizability: 63.9±0.5 10-24cm3
Surface Tension: 57.1±5.0 dyne/cm
Molar Volume: 472.8±5.0 cm3

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