ChemSpider 2D Image | (1R,3R,7S,8S,9S,11R,12R,13S,16S,17R)-9-Chloro-6,12,17-trihydroxy-16-methyl-8-(2-methyl-2-propanyl)-2,4,14,18-tetraoxahexacyclo[8.7.2.0~1,11~.0~3,7~.0~7,11~.0~13,17~]nonadecane-5,15,19-trione | C20H23ClO10

(1R,3R,7S,8S,9S,11R,12R,13S,16S,17R)-9-Chloro-6,12,17-trihydroxy-16-methyl-8-(2-methyl-2-propanyl)-2,4,14,18-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,19-trione

  • Molecular FormulaC20H23ClO10
  • Average mass458.844 Da
  • Monoisotopic mass458.097961 Da
  • ChemSpider ID23280836

  • defined stereocentres - 12 of 12 defined stereocentres

More details:

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

(1R,3R,7S,8S,9S,11R,12R,13S,16S,17R)-9-Chlor-6,12,17-trihydroxy-16-methyl-8-(2-methyl-2-propanyl)-2,4,14,18-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecan-5,15,19-trion [German] [ACD/IUPAC Name]
(1R,3R,7S,8S,9S,11R,12R,13S,16S,17R)-9-Chloro-6,12,17-trihydroxy-16-methyl-8-(2-methyl-2-propanyl)-2,4,14,18-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,19-trione [ACD/IUPAC Name]
(1R,3R,7S,8S,9S,11R,12R,13S,16S,17R)-9-Chloro-6,12,17-trihydroxy-16-méthyl-8-(2-méthyl-2-propanyl)-2,4,14,18-tétraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadécane-5,15,19-trione [French] [ACD/IUPAC Name]
6H-4a,9-(Epoxymethano)-3aH,9H-cyclopenta[c]furo[2,3-b]furo[3',2':3,4]cyclopenta[1,2-d]furan-2,6,12(1H)-trione, 10-chloro-11-(1,1-dimethylethyl)hexahydro-1,4b,8-trihydroxy-5-methyl-, (3aR,4aR,4bR,5S,7a S,8R,8aR,10S,11S,11aS)- [ACD/Index Name]
(1R,3R,6R,7S,8S,9S,10R,11R,12R,13S,16S,17R)-8-tert-butyl-9-chloro-6,12,17-trihydroxy-16-methyl-2,4,14,18-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,19-trione
CHEMBL221715

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

Density: 1.7±0.1 g/cm3
Boiling Point: 799.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.4 mmHg at 25°C
Enthalpy of Vaporization: 132.4±6.0 kJ/mol
Flash Point: 437.1±32.9 °C
Index of Refraction: 1.655
Molar Refractivity: 99.0±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 0.70
ACD/LogD (pH 5.5): 0.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 25.33
ACD/LogD (pH 7.4): 0.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 25.32
Polar Surface Area: 149 Å2
Polarizability: 39.3±0.5 10-24cm3
Surface Tension: 79.6±5.0 dyne/cm
Molar Volume: 269.9±5.0 cm3

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