ChemSpider 2D Image | asbestinin-13 | C30H48O7

asbestinin-13

  • Molecular FormulaC30H48O7
  • Average mass520.698 Da
  • Monoisotopic mass520.340027 Da
  • ChemSpider ID343354

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(1S,2S,3R,4R,5R,7S,8R,11S,12R,14R,17S)-4-Acetoxy-14-hydroxy-5,8,11-trimethyl-15-methylen-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-12-yl-octanoat [German] [ACD/IUPAC Name]
(1S,2S,3R,4R,5R,7S,8R,11S,12R,14R,17S)-4-Acetoxy-14-hydroxy-5,8,11-trimethyl-15-methylene-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-12-yl octanoate [ACD/IUPAC Name]
asbestinin-13
Octanoate de (1S,2S,3R,4R,5R,7S,8R,11S,12R,14R,17S)-4-acétoxy-14-hydroxy-5,8,11-triméthyl-15-méthylène-10,18-dioxatétracyclo[9.7.0.02,7.03,17]octadéc-12-yle [French] [ACD/IUPAC Name]
Octanoic acid, (2S,2aR,3R,4R,5aS,6R,9S,9aS,9bS,10R,12R)-3-(acetyloxy)decahydro-12-hydroxy-4,6,9-trimethyl-13-methylene-2,9-pentano-2H-furo[2,3,4-ef][3]benzoxepin-10-yl ester [ACD/Index Name]
Asbestinin 13

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

NCI60_028971 [DBID]
NSC681148 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 588.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 100.8±6.0 kJ/mol
Flash Point: 179.9±23.6 °C
Index of Refraction: 1.524
Molar Refractivity: 140.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 6.05
ACD/LogD (pH 5.5): 6.47
ACD/BCF (pH 5.5): 48560.34
ACD/KOC (pH 5.5): 78708.71
ACD/LogD (pH 7.4): 6.47
ACD/BCF (pH 7.4): 48560.34
ACD/KOC (pH 7.4): 78708.71
Polar Surface Area: 91 Å2
Polarizability: 55.8±0.5 10-24cm3
Surface Tension: 43.6±5.0 dyne/cm
Molar Volume: 460.7±5.0 cm3

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