ChemSpider 2D Image | (6R,9R,12R,16S,17R)-9-Amino-6,12,17-trihydroxy-16-methyl-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 | C20H25NO10

(6R,9R,12R,16S,17R)-9-Amino-6,12,17-trihydroxy-16-methyl-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 FormulaC20H25NO10
  • Average mass439.413 Da
  • Monoisotopic mass439.147858 Da
  • ChemSpider ID23227422

  • 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)-10-amino-11-tert-butyl-1,4b,8-trihydroxy-5-methyltetrahydro-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)-9-Amino-6,12,17-trihydroxy-16-methyl-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)-9-Amino-6,12,17-trihydroxy-16-methyl-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)-9-Amino-6,12,17-trihydroxy-16-méthyl-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, 10-amino-11-(1,1-dimethylethyl)hexahydro-1,4b,8-trihydroxy-5-methyl-, (1R,4bR,5S,8R,10R)- [ACD/Index Name]
8-(tert-butyl)-6,12,17-trihydroxy-16-methyl-9-amino-(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
CHEMBL346787

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

Density: 1.7±0.1 g/cm3
Boiling Point: 787.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.2 mmHg at 25°C
Enthalpy of Vaporization: 130.5±6.0 kJ/mol
Flash Point: 430.1±32.9 °C
Index of Refraction: 1.669
Molar Refractivity: 97.8±0.4 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 2
ACD/LogP: 0.02
ACD/LogD (pH 5.5): -3.20
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.51
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.39
Polar Surface Area: 175 Å2
Polarizability: 38.8±0.5 10-24cm3
Surface Tension: 85.5±5.0 dyne/cm
Molar Volume: 262.1±5.0 cm3

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