ChemSpider 2D Image | (1R,3S,4R,7R,8S,12S,13S)-3,4,7-Trihydroxy-13-(2-hydroxy-3,4-dimethoxyphenyl)-17-methyl-9-oxa-14,15-dithia-10,17-diazatetracyclo[10.3.2.0~1,10~.0~3,8~]heptadecane-11,16-dione | C21H26N2O9S2

(1R,3S,4R,7R,8S,12S,13S)-3,4,7-Trihydroxy-13-(2-hydroxy-3,4-dimethoxyphenyl)-17-methyl-9-oxa-14,15-dithia-10,17-diazatetracyclo[10.3.2.01,10.03,8]heptadecane-11,16-dione

  • Molecular FormulaC21H26N2O9S2
  • Average mass514.569 Da
  • Monoisotopic mass514.107971 Da
  • ChemSpider ID35517072

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1R,3S,4R,7R,8S,12S,13S)-3,4,7-Trihydroxy-13-(2-hydroxy-3,4-dimethoxyphenyl)-17-methyl-9-oxa-14,15-dithia-10,17-diazatetracyclo[10.3.2.01,10.03,8]heptadecan-11,16-dion [German] [ACD/IUPAC Name]
(1R,3S,4R,7R,8S,12S,13S)-3,4,7-Trihydroxy-13-(2-hydroxy-3,4-dimethoxyphenyl)-17-methyl-9-oxa-14,15-dithia-10,17-diazatetracyclo[10.3.2.01,10.03,8]heptadecane-11,16-dione [ACD/IUPAC Name]
(1R,3S,4R,7R,8S,12S,13S)-3,4,7-Trihydroxy-13-(2-hydroxy-3,4-diméthoxyphényl)-17-méthyl-9-oxa-14,15-dithia-10,17-diazatétracyclo[10.3.2.01,10.03,8]heptadécane-11,16-dione [French] [ACD/IUPAC Name]
9H-4,12a-(Iminomethano)-5H-[1,2,4]dithiazepino[4,3-b][1,2]benzoxazine-5,13-dione, octahydro-8,11,11a-trihydroxy-3-(2-hydroxy-3,4-dimethoxyphenyl)-14-methyl-, (3S,4S,7aS,8R,11R,11aS,12aR)- [ACD/Index Name]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 712.4±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.4±3.0 kJ/mol
Flash Point: 384.7±35.7 °C
Index of Refraction: 1.745
Molar Refractivity: 123.3±0.4 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: 1.05
ACD/LogD (pH 5.5): 0.89
ACD/BCF (pH 5.5): 2.81
ACD/KOC (pH 5.5): 72.85
ACD/LogD (pH 7.4): 0.88
ACD/BCF (pH 7.4): 2.73
ACD/KOC (pH 7.4): 70.84
Polar Surface Area: 200 Å2
Polarizability: 48.9±0.5 10-24cm3
Surface Tension: 99.3±5.0 dyne/cm
Molar Volume: 304.3±5.0 cm3

Click to predict properties on the Chemicalize site


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