ChemSpider 2D Image | (4E,6E,8S,9S,10E,12S,13R,14S,16R)-19-(Allylamino)-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,6,10,18,20-hexaen-9-yl carbamate | C31H45N3O8

(4E,6E,8S,9S,10E,12S,13R,14S,16R)-19-(Allylamino)-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,6,10,18,20-hexaen-9-yl carbamate

  • Molecular FormulaC31H45N3O8
  • Average mass587.704 Da
  • Monoisotopic mass587.320679 Da
  • ChemSpider ID28637821

  • 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

(4E,6E,8S,9S,10E,12S,13R,14S,16R)-19-(Allylamino)-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,6,10,18,20-hexaen-9-yl carbamate [ACD/IUPAC Name]
(4E,6E,8S,9S,10E,12S,13R,14S,16R)-19-(Allylamino)-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,6,10,18,20-hexaen-9-ylcarbamat [German] [ACD/IUPAC Name]
2-Azabicyclo[16.3.1]docosa-1(22),4,6,10,18,20-hexaen-3-one, 9-[(aminocarbonyl)oxy]-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-(2-propen-1-ylamino)-, (4E,6E,8S,9S,10E,12S,13R,14S,16R) - [ACD/Index Name]
Carbamate de (4E,6E,8S,9S,10E,12S,13R,14S,16R)-19-(allylamino)-13,20,22-trihydroxy-8,14-diméthoxy-4,10,12,16-tétraméthyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,6,10,18,20-hexaén-9-yle [French] [ACD/IUPAC Name]
857402-23-4 [RN]
retaspimycin [INN] [USAN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 800.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 122.1±3.0 kJ/mol
Flash Point: 438.2±34.3 °C
Index of Refraction: 1.587
Molar Refractivity: 160.3±0.4 cm3
#H bond acceptors: 11
#H bond donors: 7
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: 2.62
ACD/LogD (pH 5.5): 2.90
ACD/BCF (pH 5.5): 78.92
ACD/KOC (pH 5.5): 647.97
ACD/LogD (pH 7.4): 3.20
ACD/BCF (pH 7.4): 157.20
ACD/KOC (pH 7.4): 1290.71
Polar Surface Area: 173 Å2
Polarizability: 63.6±0.5 10-24cm3
Surface Tension: 56.9±5.0 dyne/cm
Molar Volume: 476.8±5.0 cm3

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