ChemSpider 2D Image | (1R,3S,4S,6R,9R,10S,15R,18S)-4-Hexyl-9,10,15-trihydroxy-5,11,19-trioxapentacyclo[8.7.1.1~3,6~.0~6,18~.0~12,17~]nonadec-12(17)-en-16-one | C22H32O7

(1R,3S,4S,6R,9R,10S,15R,18S)-4-Hexyl-9,10,15-trihydroxy-5,11,19-trioxapentacyclo[8.7.1.13,6.06,18.012,17]nonadec-12(17)-en-16-one

  • Molecular FormulaC22H32O7
  • Average mass408.485 Da
  • Monoisotopic mass408.214813 Da
  • ChemSpider ID44210851

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1R,3S,4S,6R,9R,10S,15R,18S)-4-Hexyl-9,10,15-trihydroxy-5,11,19-trioxapentacyclo[8.7.1.13,6.06,18.012,17]nonadec-12(17)-en-16-on [German] [ACD/IUPAC Name]
(1R,3S,4S,6R,9R,10S,15R,18S)-4-Hexyl-9,10,15-trihydroxy-5,11,19-trioxapentacyclo[8.7.1.13,6.06,18.012,17]nonadec-12(17)-en-16-one [ACD/IUPAC Name]
(1R,3S,4S,6R,9R,10S,15R,18S)-4-Hexyl-9,10,15-trihydroxy-5,11,19-trioxapentacyclo[8.7.1.13,6.06,18.012,17]nonadéc-12(17)-én-16-one [French] [ACD/IUPAC Name]
1H-2,4a-Epoxyoxepino[2,3,4-kl]xanthen-12(5H)-one, 3-hexyl-2,3,6,7,7a,9,10,11,12b,12c-decahydro-7,7a,11-trihydroxy-, (2S,3S,4aR,7R,7aS,11R,12bR,12cS)- [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: 613.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 104.3±6.0 kJ/mol
Flash Point: 212.7±25.0 °C
Index of Refraction: 1.601
Molar Refractivity: 103.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.92
ACD/LogD (pH 5.5): 2.92
ACD/BCF (pH 5.5): 97.72
ACD/KOC (pH 5.5): 924.80
ACD/LogD (pH 7.4): 2.92
ACD/BCF (pH 7.4): 97.72
ACD/KOC (pH 7.4): 924.76
Polar Surface Area: 105 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 61.4±5.0 dyne/cm
Molar Volume: 300.6±5.0 cm3

Click to predict properties on the Chemicalize site


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