ChemSpider 2D Image | (6R,9R,12R,16S,17R)-6,12,17-Trihydroxy-16-methyl-9-(methylamino)-8-(2-methyl-2-propanyl)-2,4,14,19-tetraoxahexacyclo[8.7.2.0~1,11~.0~3,7~.0~7,11~.0~13,17~]nonadecane-5,15,18-trione | C21H27NO10

(6R,9R,12R,16S,17R)-6,12,17-Trihydroxy-16-methyl-9-(methylamino)-8-(2-methyl-2-propanyl)-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione

  • Molecular FormulaC21H27NO10
  • Average mass453.440 Da
  • Monoisotopic mass453.163483 Da
  • ChemSpider ID23227268
  • defined stereocentres - 5 of 12 defined stereocentres


More details:






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

(1R,4bR,5S,8R,10R)-11-tert-butyl-1,4b,8-trihydroxy-5-methyl-10-(methylamino)tetrahydro-4bH,9H-9,4a-(epoxymethano)cyclopenta[c]furo[2,3-b]furo[3',2':3,4]cyclopenta[1,2-d]furan-2,6,13(1H,5H)-trione
(6R,9R,12R,16S,17R)-6,12,17-Trihydroxy-16-methyl-9-(methylamino)-8-(2-methyl-2-propanyl)-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecan-5,15,18-trion [German] [ACD/IUPAC Name]
(6R,9R,12R,16S,17R)-6,12,17-Trihydroxy-16-methyl-9-(methylamino)-8-(2-methyl-2-propanyl)-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione [ACD/IUPAC Name]
(6R,9R,12R,16S,17R)-6,12,17-Trihydroxy-16-méthyl-9-(méthylamino)-8-(2-méthyl-2-propanyl)-2,4,14,19-tétraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadécane-5,15,18-trione [French] [ACD/IUPAC Name]
6H-9,4a-(Epoxymethano)-3aH,9H-cyclopenta[c]furo[2,3-b]furo[3',2':3,4]cyclopenta[1,2-d]furan-2,6,13(1H)-trione, 11-(1,1-dimethylethyl)hexahydro-1,4b,8-trihydroxy-5-methyl-10-(methylamino)-, (1R,4bR,5S, 8R,10R)- [ACD/Index Name]
6H-9,4a-(epoxymethano)-3aH,9H-cyclopenta[c]furo[2,3-b]furo[3',2':3,4]cyclopenta[1,2-d]furan-2,6,13(1H)-trione, 11-(1,1-dimethylethyl)hexahydro-1,4b,8-trihydroxy-5-methyl-10-(methylamino)-, (1R,4bR,5S,8R,10R)-
8-(tert-butyl)-6,12,17-trihydroxy-16-methyl-9-methylamino-(6R,8R,9R,12R,16S,17R)-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione
CHEMBL345909

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

Density: 1.6±0.1 g/cm3
Boiling Point: 778.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.1 mmHg at 25°C
Enthalpy of Vaporization: 129.1±6.0 kJ/mol
Flash Point: 424.5±32.9 °C
Index of Refraction: 1.646
Molar Refractivity: 102.5±0.4 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 0.26
ACD/LogD (pH 5.5): -2.91
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.10
Polar Surface Area: 161 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 76.8±5.0 dyne/cm
Molar Volume: 282.2±5.0 cm3

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