ChemSpider 2D Image | (1S,6R,7R,8S,9S,11R,12R,13S,16S,17R)-9-(Ethylamino)-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 | C22H29NO10

(1S,6R,7R,8S,9S,11R,12R,13S,16S,17R)-9-(Ethylamino)-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 FormulaC22H29NO10
  • Average mass467.466 Da
  • Monoisotopic mass467.179138 Da
  • ChemSpider ID23280871

  • defined stereocentres - 9 of 12 defined stereocentres

More details:

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

(1S,6R,7R,8S,9S,11R,12R,13S,16S,17R)-9-(Ethylamino)-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]
(1S,6R,7R,8S,9S,11R,12R,13S,16S,17R)-9-(Ethylamino)-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]
(1S,6R,7R,8S,9S,11R,12R,13S,16S,17R)-9-(Éthylamino)-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, 11-(1,1-dimethylethyl)-10-(ethylamino)hexahydro-1,4b,8-trihydroxy-5-methyl-, (1R,4aS,4bR, 5S,7aS,8R,8aR,10S,11S,11aR)- [ACD/Index Name]
(1S,6R,8S,9S,11R,12R,13S,16S,17R)-8-tert-butyl-9-(ethylamino)-6,12,17-trihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione
CHEMBL374058

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

Density: 1.6±0.1 g/cm3
Boiling Point: 777.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.1 mmHg at 25°C
Enthalpy of Vaporization: 129.0±6.0 kJ/mol
Flash Point: 424.2±32.9 °C
Index of Refraction: 1.637
Molar Refractivity: 107.1±0.4 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 0.79
ACD/LogD (pH 5.5): -1.78
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 13.45
Polar Surface Area: 161 Å2
Polarizability: 42.5±0.5 10-24cm3
Surface Tension: 74.2±5.0 dyne/cm
Molar Volume: 298.3±5.0 cm3

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