ChemSpider 2D Image | (8R,9R,12R,13S,14R,16S,17R)-13-Hydroxy-8,14,17-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate | C29H40N2O9

(8R,9R,12R,13S,14R,16S,17R)-13-Hydroxy-8,14,17-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate

  • Molecular FormulaC29H40N2O9
  • Average mass560.636 Da
  • Monoisotopic mass560.273376 Da
  • ChemSpider ID4943012
  • 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

(8R,9R,12R,13S,14R,16S,17R)-13-Hydroxy-8,14,17-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate [ACD/IUPAC Name]
(8R,9R,12R,13S,14R,16S,17R)-13-Hydroxy-8,14,17-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-ylcarbamat [German] [ACD/IUPAC Name]
2-Azabicyclo[16.3.1]docosa-4,6,10,18,21-pentaene-3,20,22-trione, 9-[(aminocarbonyl)oxy]-13-hydroxy-8,14,17-trimethoxy-4,10,12,16-tetramethyl-, (8R,9R,12R,13S,14R,16S,17R)- [ACD/Index Name]
Carbamate de (8R,9R,12R,13S,14R,16S,17R)-13-hydroxy-8,14,17-triméthoxy-4,10,12,16-tétraméthyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaén-9-yle [French] [ACD/IUPAC Name]
91700-92-4 [RN]
Geldanamycin, 17-demethoxy-15-methoxy-, (15R)-
herbimycin C

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

Density: 1.2±0.1 g/cm3
Boiling Point: 774.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.0 mmHg at 25°C
Enthalpy of Vaporization: 128.4±6.0 kJ/mol
Flash Point: 421.9±32.9 °C
Index of Refraction: 1.559
Molar Refractivity: 147.0±0.4 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 1.57
ACD/LogD (pH 5.5): 2.09
ACD/BCF (pH 5.5): 22.82
ACD/KOC (pH 5.5): 326.43
ACD/LogD (pH 7.4): 2.06
ACD/BCF (pH 7.4): 21.42
ACD/KOC (pH 7.4): 306.40
Polar Surface Area: 163 Å2
Polarizability: 58.3±0.5 10-24cm3
Surface Tension: 51.4±5.0 dyne/cm
Molar Volume: 455.2±5.0 cm3

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