ChemSpider 2D Image | (1R,2S,4S,9S,12R,16R,17R,22R)-18-Hydroxy-22-isopropyl-8,8,18-trimethyl-14-vinyl-20,24-dioxaheptacyclo[10.8.3.1~1,4~.0~2,12~.0~2,16~.0~4,9~.0~17,22~]tetracos-14-ene-21,23-dione | C30H40O5

(1R,2S,4S,9S,12R,16R,17R,22R)-18-Hydroxy-22-isopropyl-8,8,18-trimethyl-14-vinyl-20,24-dioxaheptacyclo[10.8.3.11,4.02,12.02,16.04,9.017,22]tetracos-14-ene-21,23-dione

  • Molecular FormulaC30H40O5
  • Average mass480.636 Da
  • Monoisotopic mass480.287567 Da
  • ChemSpider ID28289270

  • defined stereocentres - 8 of 9 defined stereocentres

More details:

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(1R,2S,4S,9S,12R,16R,17R,22R)-18-Hydroxy-22-isopropyl-8,8,18-trimethyl-14-vinyl-20,24-dioxaheptacyclo[10.8.3.11,4.02,12.02,16.04,9.017,22]tetracos-14-en-21,23-dion [German] [ACD/IUPAC Name]
(1R,2S,4S,9S,12R,16R,17R,22R)-18-Hydroxy-22-isopropyl-8,8,18-trimethyl-14-vinyl-20,24-dioxaheptacyclo[10.8.3.11,4.02,12.02,16.04,9.017,22]tetracos-14-ene-21,23-dione [ACD/IUPAC Name]
(1R,2S,4S,9S,12R,16R,17R,22R)-18-Hydroxy-22-isopropyl-8,8,18-triméthyl-14-vinyl-20,24-dioxaheptacyclo[10.8.3.11,4.02,12.02,16.04,9.017,22]tétracos-14-ène-21,23-dione [French] [ACD/IUPAC Name]
salvadione C

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

Density: 1.3±0.1 g/cm3
Boiling Point: 632.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 107.1±6.0 kJ/mol
Flash Point: 206.0±25.0 °C
Index of Refraction: 1.599
Molar Refractivity: 131.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.87
ACD/LogD (pH 5.5): 6.36
ACD/BCF (pH 5.5): 39776.28
ACD/KOC (pH 5.5): 68232.98
ACD/LogD (pH 7.4): 6.36
ACD/BCF (pH 7.4): 39776.23
ACD/KOC (pH 7.4): 68232.91
Polar Surface Area: 73 Å2
Polarizability: 52.1±0.5 10-24cm3
Surface Tension: 52.0±5.0 dyne/cm
Molar Volume: 384.5±5.0 cm3

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