ChemSpider 2D Image | 11-Deoxocucurbitacin I | C30H44O6

11-Deoxocucurbitacin I

  • Molecular FormulaC30H44O6
  • Average mass500.667 Da
  • Monoisotopic mass500.313782 Da
  • ChemSpider ID4444701
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(4S,9β,16α,23E)-2,16,20,25-Tetrahydroxy-9,10,14-trimethyl-4,9-cyclo-9,10-secocholesta-2,5,23-trien-1,22-dion [German] [ACD/IUPAC Name]
(4S,9β,16α,23E)-2,16,20,25-Tetrahydroxy-9,10,14-trimethyl-4,9-cyclo-9,10-secocholesta-2,5,23-triene-1,22-dione [ACD/IUPAC Name]
(4S,9β,16α,23E)-2,16,20,25-Tétrahydroxy-9,10,14-triméthyl-4,9-cyclo-9,10-sécocholesta-2,5,23-triène-1,22-dione [French] [ACD/IUPAC Name]
(9β,10α,16α,23E)-2,16,20,25-Tetrahydroxy-9-methyl-19-norlanosta-1,5,23-triene-3,22-dione
11-Deoxocucurbitacin I
98941-76-5 [RN]
Estra-1,5-dien-3-one, 17-[(1R,3E)-1,5-dihydroxy-1,5-dimethyl-2-oxo-3-hexen-1-yl]-2,16-dihydroxy-4,4,9,14-tetramethyl-, (9β,10α,16α,17β)- [ACD/Index Name]

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

C08807 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 663.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.6 mmHg at 25°C
Enthalpy of Vaporization: 111.7±6.0 kJ/mol
Flash Point: 368.9±28.0 °C
Index of Refraction: 1.588
Molar Refractivity: 138.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 3.87
ACD/LogD (pH 5.5): 3.87
ACD/BCF (pH 5.5): 512.34
ACD/KOC (pH 5.5): 3027.18
ACD/LogD (pH 7.4): 3.85
ACD/BCF (pH 7.4): 490.96
ACD/KOC (pH 7.4): 2900.86
Polar Surface Area: 115 Å2
Polarizability: 54.9±0.5 10-24cm3
Surface Tension: 54.4±5.0 dyne/cm
Molar Volume: 411.5±5.0 cm3

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