ChemSpider 2D Image | (1S,6R,8S,9S,11R,13S,16S,17R)-6,12,17-Trihydroxy-16-methyl-8-(2-methyl-2-propanyl)-5,15,18-trioxo-2,4,14,19-tetraoxahexacyclo[8.7.2.0~1,11~.0~3,7~.0~7,11~.0~13,17~]nonadec-9-yl acetate | C22H26O12

(1S,6R,8S,9S,11R,13S,16S,17R)-6,12,17-Trihydroxy-16-methyl-8-(2-methyl-2-propanyl)-5,15,18-trioxo-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadec-9-yl acetate

  • Molecular FormulaC22H26O12
  • Average mass482.435 Da
  • Monoisotopic mass482.142426 Da
  • ChemSpider ID23280876

  • defined stereocentres - 9 of 12 defined stereocentres

More details:

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

(1S,6R,8S,9S,11R,13S,16S,17R)-6,12,17-Trihydroxy-16-methyl-8-(2-methyl-2-propanyl)-5,15,18-trioxo-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadec-9-yl acetate [ACD/IUPAC Name]
(1S,6R,8S,9S,11R,13S,16S,17R)-6,12,17-Trihydroxy-16-methyl-8-(2-methyl-2-propanyl)-5,15,18-trioxo-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadec-9-yl-acetat [German] [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-(acetyloxy)-11-(1,1-dimethylethyl)hexahydro-1,4b,8-trihydroxy-5-methyl-, (1R,4aS,4bR,5 S,7aS,8aR,10S,11S)- [ACD/Index Name]
Acétate de (1S,6R,8S,9S,11R,13S,16S,17R)-6,12,17-trihydroxy-16-méthyl-8-(2-méthyl-2-propanyl)-5,15,18-trioxo-2,4,14,19-tétraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadéc-9-yle [French] [ACD/IUPAC Name]
(1S,6R,8S,9S,11R,12R,13S,16S,17R)-8-tert-butyl-6,12,17-trihydroxy-16-methyl-5,15,18-trioxo-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecan-9-yl acetate
CHEMBL373832

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

Density: 1.6±0.1 g/cm3
Boiling Point: 783.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.2 mmHg at 25°C
Enthalpy of Vaporization: 129.9±6.0 kJ/mol
Flash Point: 274.2±26.4 °C
Index of Refraction: 1.636
Molar Refractivity: 105.3±0.4 cm3
#H bond acceptors: 12
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 0.86
ACD/LogD (pH 5.5): 0.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 26.90
ACD/LogD (pH 7.4): 0.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 26.89
Polar Surface Area: 175 Å2
Polarizability: 41.7±0.5 10-24cm3
Surface Tension: 78.1±5.0 dyne/cm
Molar Volume: 293.7±5.0 cm3

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