ChemSpider 2D Image | (1S,2R,4S,9R,10S,13R,14S,17R,19S)-17-[(6S,8R)-6,8-Dihydroxy-4,8-dimethyl-3-oxo-2-oxabicyclo[2.2.2]oct-6-yl]-9,13-dimethyl-3,18,20-trioxahexacyclo[8.8.1.1~14,17~.0~2,4~.0~4,9~.0~14,19~]icos-6-en-8-one | C28H36O8

(1S,2R,4S,9R,10S,13R,14S,17R,19S)-17-[(6S,8R)-6,8-Dihydroxy-4,8-dimethyl-3-oxo-2-oxabicyclo[2.2.2]oct-6-yl]-9,13-dimethyl-3,18,20-trioxahexacyclo[8.8.1.114,17.02,4.04,9.014,19]icos-6-en-8-one

  • Molecular FormulaC28H36O8
  • Average mass500.581 Da
  • Monoisotopic mass500.241028 Da
  • ChemSpider ID29418919

  • defined stereocentres - 11 of 13 defined stereocentres

More details:

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

(1S,2R,4S,9R,10S,13R,14S,17R,19S)-17-[(6S,8R)-6,8-Dihydroxy-4,8-dimethyl-3-oxo-2-oxabicyclo[2.2.2]oct-6-yl]-9,13-dimethyl-3,18,20-trioxahexacyclo[8.8.1.114,17.02,4.04,9.014,19]icos-6-en-8-on [German] [ACD/IUPAC Name]
(1S,2R,4S,9R,10S,13R,14S,17R,19S)-17-[(6S,8R)-6,8-Dihydroxy-4,8-dimethyl-3-oxo-2-oxabicyclo[2.2.2]oct-6-yl]-9,13-dimethyl-3,18,20-trioxahexacyclo[8.8.1.114,17.02,4.04,9.014,19]icos-6-en-8-one [ACD/IUPAC Name]
(1S,2R,4S,9R,10S,13R,14S,17R,19S)-17-[(6S,8R)-6,8-Dihydroxy-4,8-diméthyl-3-oxo-2-oxabicyclo[2.2.2]oct-6-yl]-9,13-diméthyl-3,18,20-trioxahexacyclo[8.8.1.114,17.02,4.04,9.014,19]icos-6-én-8-one [French] [ACD/IUPAC Name]
9H-8a,11-Epoxy-2H,6H-oxireno[8a,9]phenanthro[10,1-bc]oxepin-5(5aH)-one, 11-[(6S,8R)-6,8-dihydroxy-4,8-dimethyl-3-oxo-2-oxabicyclo[2.2.2]oct-6-yl]-5b,7,8,8b,10,11,12a,12b-octahydro-5a,8-dimethyl-, (1aS ,5aR,5bS,8R,8aS,8bS,11R,12aS,12bR)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.639
Molar Refractivity: 125.5±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 2.39
ACD/LogD (pH 5.5): 2.45
ACD/BCF (pH 5.5): 42.89
ACD/KOC (pH 5.5): 512.90
ACD/LogD (pH 7.4): 2.45
ACD/BCF (pH 7.4): 42.89
ACD/KOC (pH 7.4): 512.90
Polar Surface Area: 115 Å2
Polarizability: 49.7±0.5 10-24cm3
Surface Tension: 65.2±5.0 dyne/cm
Molar Volume: 348.8±5.0 cm3

Click to predict properties on the Chemicalize site


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